#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:40:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179256 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/76/4317692.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4317692
loop_
_publ_author_name
'Jing-Cao Dai'
'Xin-Tao Wu'
'Zhi-Yong Fu'
'Chuan-Peng Cui'
'Sheng-Min Hu'
'Wen-Xin Du'
'Li-Ming Wu'
'Han-Hui Zhang'
'Rui-Qing Sun'
_publ_section_title
;
 Synthesis, Structure, and Fluorescence of the Novel Cadmium(II)-Trimesate
 Coordination Polymers with Different Coordination Architectures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1391
_journal_page_last               1396
_journal_paper_doi               10.1021/ic010794y
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C18 H32 Cd3 O25'
_chemical_formula_weight         985.64
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.1660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9848(18)
_cell_length_b                   7.3872(6)
_cell_length_c                   20.4321(19)
_cell_measurement_reflns_used    53
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.01
_cell_volume                     2843.1(4)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0925
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4220
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.333
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.678499
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            primrose_yellow
_exptl_crystal_density_diffrn    2.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.814
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0345P)²+217.3052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1972
_refine_ls_wR_factor_ref         0.2123
_reflns_number_gt                1824
_reflns_number_total             2510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010794y_1.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317692
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cd1 Cd 0.0000 0.1812(3) 0.7500 0.0327(5) Uani 1 2 d S . .
Cd2 Cd -0.27262(6) -0.02394(17) 0.35023(5) 0.0278(4) Uani 1 1 d . . .
O1 O -0.1901(6) 0.071(2) 0.4349(6) 0.049(4) Uani 1 1 d . . .
O3 O -0.0417(5) 0.2051(18) 0.6429(5) 0.034(3) Uani 1 1 d . . .
O2 O -0.1595(6) 0.1508(16) 0.3412(5) 0.033(3) Uani 1 1 d . . .
O4 O 0.0720(6) 0.2358(19) 0.6436(5) 0.040(3) Uani 1 1 d . . .
O12 O -0.2106(6) -0.2912(16) 0.3534(6) 0.039(3) Uani 1 1 d . . .
O11 O -0.3221(7) 0.259(2) 0.3441(8) 0.063(4) Uani 1 1 d . . .
C1 C -0.1453(8) 0.137(2) 0.4024(7) 0.031(4) Uani 1 1 d . . .
C4 C 0.0003(8) 0.239(2) 0.5391(7) 0.025(3) Uani 1 1 d . . .
C8 C 0.0110(8) 0.226(2) 0.6135(7) 0.026(4) Uani 1 1 d . . .
O10 O -0.2792(7) -0.067(2) 0.2388(5) 0.052(4) Uani 1 1 d . . .
O8 O 0.0000 0.489(3) 0.7500 0.059(6) Uani 1 2 d S . .
O7 O -0.0875(8) -0.0298(19) 0.7440(6) 0.057(4) Uani 1 1 d . . .
C3 C -0.0647(8) 0.196(2) 0.5049(7) 0.025(4) Uani 1 1 d . . .
H3A H -0.1019 0.1637 0.5281 0.030 Uiso 1 1 calc R . .
C5 C 0.0565(8) 0.286(2) 0.5045(7) 0.027(4) Uani 1 1 d . . .
H5A H 0.1010 0.3121 0.5270 0.032 Uiso 1 1 calc R . .
C2 C -0.0756(8) 0.201(2) 0.4375(7) 0.022(3) Uani 1 1 d . . .
O001 O -0.2425(12) -0.514(3) 0.4474(8) 0.097(7) Uani 1 1 d . . .
C6 C 0.0452(7) 0.294(2) 0.4356(7) 0.019(3) Uani 1 1 d . . .
C7 C -0.0209(7) 0.249(2) 0.4020(7) 0.023(3) Uani 1 1 d . . .
H7A H -0.0282 0.2514 0.3561 0.027 Uiso 1 1 calc R . .
C9 C 0.1065(8) 0.347(2) 0.3990(7) 0.030(4) Uani 1 1 d . . .
O6 O 0.1002(6) 0.3343(18) 0.3370(5) 0.038(3) Uani 1 1 d . . .
O5 O 0.1609(6) 0.406(2) 0.4311(6) 0.053(4) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Cd1 O3 171.0(7) . 2_556 ?
O3 Cd1 O7 80.5(5) . . ?
O3 Cd1 O7 105.9(4) 2_556 . ?
O3 Cd1 O7 105.9(4) . 2_556 ?
O3 Cd1 O7 80.5(4) 2_556 2_556 ?
O7 Cd1 O7 93.3(8) . 2_556 ?
O3 Cd1 O8 85.5(3) . . ?
O3 Cd1 O8 85.5(3) 2_556 . ?
O7 Cd1 O8 133.4(4) . . ?
O7 Cd1 O8 133.4(4) 2_556 . ?
O5 Cd2 O10 136.9(5) 3_445 . ?
O5 Cd2 O11 89.2(5) 3_445 . ?
O10 Cd2 O11 95.7(6) . . ?
O5 Cd2 O1 84.8(4) 3_445 . ?
O10 Cd2 O1 137.8(4) . . ?
O11 Cd2 O1 90.0(6) . . ?
O5 Cd2 O12 96.5(5) 3_445 . ?
O10 Cd2 O12 82.8(5) . . ?
O11 Cd2 O12 173.1(5) . . ?
O1 Cd2 O12 86.7(5) . . ?
O5 Cd2 O2 136.5(4) 3_445 . ?
O10 Cd2 O2 86.5(4) . . ?
O11 Cd2 O2 82.9(4) . . ?
O1 Cd2 O2 52.7(4) . . ?
O12 Cd2 O2 90.2(4) . . ?
O5 Cd2 O6 52.5(4) 3_445 3_445 ?
O10 Cd2 O6 84.7(4) . 3_445 ?
O11 Cd2 O6 89.6(4) . 3_445 ?
O1 Cd2 O6 137.3(4) . 3_445 ?
O12 Cd2 O6 97.0(4) . 3_445 ?
O2 Cd2 O6 167.8(4) . 3_445 ?
C1 O1 Cd2 99.5(9) . . ?
C8 O3 Cd1 106.0(9) . . ?
C1 O2 Cd2 87.9(9) . . ?
O1 C1 O2 119.4(14) . . ?
O1 C1 C2 119.4(13) . . ?
O2 C1 C2 121.3(14) . . ?
C3 C4 C5 119.5(13) . . ?
C3 C4 C8 119.7(13) . . ?
C5 C4 C8 120.7(14) . . ?
O4 C8 O3 121.6(13) . . ?
O4 C8 C4 119.7(14) . . ?
O3 C8 C4 118.7(14) . . ?
C2 C3 C4 121.3(13) . . ?
C6 C5 C4 119.2(14) . . ?
C3 C2 C7 120.3(14) . . ?
C3 C2 C1 119.2(13) . . ?
C7 C2 C1 120.3(13) . . ?
C7 C6 C5 120.3(12) . . ?
C7 C6 C9 121.2(12) . . ?
C5 C6 C9 118.5(13) . . ?
C2 C7 C6 119.3(13) . . ?
O5 C9 O6 121.9(14) . . ?
O5 C9 C6 118.3(13) . . ?
O6 C9 C6 119.8(14) . . ?
C9 O6 Cd2 84.1(9) . 3 ?
C9 O5 Cd2 101.5(9) . 3 ?
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
Cd1 O3 2.239(10) . ?
Cd1 O3 2.239(10) 2_556 ?
Cd1 O7 2.270(13) . ?
Cd1 O7 2.270(13) 2_556 ?
Cd1 O8 2.276(19) . ?
Cd2 O5 2.261(11) 3_445 ?
Cd2 O10 2.287(10) . ?
Cd2 O11 2.287(14) . ?
Cd2 O1 2.293(12) . ?
Cd2 O12 2.296(12) . ?
Cd2 O2 2.532(11) . ?
Cd2 O6 2.614(12) 3_445 ?
O1 C1 1.242(19) . ?
O3 C8 1.240(18) . ?
O2 C1 1.251(18) . ?
O4 C8 1.244(18) . ?
C1 C2 1.50(2) . ?
C4 C3 1.38(2) . ?
C4 C5 1.40(2) . ?
C4 C8 1.510(19) . ?
C3 C2 1.37(2) . ?
C5 C6 1.398(19) . ?
C2 C7 1.386(19) . ?
C6 C7 1.39(2) . ?
C6 C9 1.512(19) . ?
C9 O5 1.233(19) . ?
C9 O6 1.260(18) . ?
O6 Cd2 2.614(12) 3 ?
O5 Cd2 2.261(11) 3 ?
