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ycheng1

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專業(yè): 配位化學(xué)

[交流] 【求助】求幫忙節(jié)結(jié)構(gòu) 已有1人參與

求好心人幫忙解結(jié)構(gòu)：原料是均苯三酸，氯化銅，水，乙腈
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wsyy163

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溶劑分子好像不太容易處理

data_fm-3m

_audit_creation_method          SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common          ?
_chemical_melting_point          ?
_chemical_formula_moiety       ?
_chemical_formula_sum
'C H Cl Cu K Li N Na O'
_chemical_formula_weight       211.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C'  'C' 0.0033 0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H'  'H' 0.0000 0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N'  'N' 0.0061 0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O'  'O' 0.0106 0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Cu'  'Cu' 0.3201 1.2651
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Na'  'Na' 0.0362 0.0249
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'K'  'K' 0.2009 0.2494
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Cl'  'Cl' 0.1484 0.1585
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Li'  'Li'  -0.0003 0.0001
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting          ?
_symmetry_space_group_name_H-M ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   26.3339(6)
_cell_length_b                   26.3339(6)
_cell_length_c                   26.3339(6)
_cell_angle_alpha                90.00
_cell_angle_beta                90.00
_cell_angle_gamma                90.00
_cell_volume                   18261.9(7)
_cell_formula_units_Z          228
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min    ?
_cell_measurement_theta_max    ?

_exptl_crystal_description       ?
_exptl_crystal_colour          ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas    ?
_exptl_crystal_density_diffrn    4.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             23028
_exptl_absorpt_coefficient_mu    8.853
_exptl_absorpt_correction_type ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_process_details ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature    293(2)
_diffrn_radiation_wavelength    0.71073
_diffrn_radiation_type          MoK\a
_diffrn_radiation_source       'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number       ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_%       ?
_diffrn_reflns_number          60763
_diffrn_reflns_av_R_equivalents 0.1024
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min       1.34
_diffrn_reflns_theta_max       27.82
_reflns_number_total             1142
_reflns_number_gt                1023
_reflns_threshold_expression    >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction       ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material ?

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type          full
_refine_ls_weighting_scheme    calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0200P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary    direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method    none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns       1142
_refine_ls_number_parameters    37
_refine_ls_number_restraints    0
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt          0.1274
_refine_ls_wR_factor_ref       0.3935
_refine_ls_wR_factor_gt          0.3891
_refine_ls_goodness_of_fit_ref 3.220
_refine_ls_restrained_S_all    3.220
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean       0.017

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.21454(4) 0.5000 0.28546(4) 0.0272(8) Uani 1 4 d S . 3
O1 O 0.2569(2) 0.5528(2) 0.3168(2) 0.0461(16) Uani 1 1 d . A 3
O2 O 0.1549(4) 0.5000 0.3451(4) 0.090(5) Uani 1 4 d S B 3
C3 C 0.3648(3) 0.6352(3) 0.3005(4) 0.036(2) Uani 1 2 d S A 3
H3 H 0.3797 0.6203 0.2721 0.044 Uiso 1 2 calc SR A 3
C1 C 0.2965(3) 0.5692(4) 0.2965(3) 0.037(2) Uani 1 2 d S A 3
C2 C 0.3213(3) 0.6138(4) 0.3213(3) 0.036(2) Uani 1 2 d S A 3

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu2 0.0280(9) 0.0254(10) 0.0280(9) 0.000 0.0094(6) 0.000
O1 0.047(3) 0.045(3) 0.047(3) -0.014(2) 0.015(3) -0.017(3)
O2 0.083(7) 0.105(13) 0.083(7) 0.000 0.039(9) 0.000
C3 0.038(3) 0.038(3) 0.033(5) -0.007(3) 0.007(3) -0.007(4)
C1 0.039(3) 0.032(5) 0.039(3) -0.001(3) -0.007(4) -0.001(3)
C2 0.037(3) 0.032(5) 0.037(3) -0.006(3) -0.001(4) -0.006(3)

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 O1 1.964(5) 72_565 ?
Cu2 O1 1.964(5) . ?
Cu2 O1 1.964(5) 166 ?
Cu2 O1 1.964(5) 99_565 ?
Cu2 O2 2.219(15) . ?
Cu2 Cu2 2.641(3) 145_565 ?
O1 C1 1.249(7) . ?
C3 C2 1.389(7) 12_665 ?
C3 C2 1.389(7) . ?
C1 O1 1.250(7) 120 ?
C1 C2 1.495(14) . ?
C2 C3 1.389(7) 6_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu2 O1 168.0(3) 72_565 . ?
O1 Cu2 O1 90.2(4) 72_565 166 ?
O1 Cu2 O1 88.6(4) . 166 ?
O1 Cu2 O1 88.6(4) 72_565 99_565 ?
O1 Cu2 O1 90.2(4) . 99_565 ?
O1 Cu2 O1 168.0(3) 166 99_565 ?
O1 Cu2 O2 95.98(16) 72_565 . ?
O1 Cu2 O2 95.99(16) . . ?
O1 Cu2 O2 95.98(16) 166 . ?
O1 Cu2 O2 95.99(16) 99_565 . ?
O1 Cu2 Cu2 84.01(16) 72_565 145_565 ?
O1 Cu2 Cu2 84.01(16) . 145_565 ?
O1 Cu2 Cu2 84.01(16) 166 145_565 ?
O1 Cu2 Cu2 84.01(16) 99_565 145_565 ?
O2 Cu2 Cu2 179.992(1) . 145_565 ?
C1 O1 Cu2 122.6(6) . . ?
C2 C3 C2 120.9(10) 12_665 . ?
O1 C1 O1 126.5(11) . 120 ?
O1 C1 C2 116.7(5) . . ?
O1 C1 C2 116.7(5) 120 . ?
C3 C2 C3 119.1(10) 6_566 . ?
C3 C2 C1 120.4(5) 6_566 . ?
C3 C2 C1 120.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full             27.82
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max 11.576
_refine_diff_density_min -0.682
_refine_diff_density_rms 0.330

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