#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:40:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179256 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/76/4317694.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_4317694
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            'C27 H28 Cd3 O26'
_chemical_formula_weight         1105.69
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.7547(3)
_cell_length_b                   15.7547(3)
_cell_length_c                   7.93160(10)
_cell_measurement_reflns_used    119
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.49
_cell_volume                     1704.95(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3928
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.961
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7366
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(4)
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1569
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0142P)²+2.7787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                1455
_reflns_number_total             1569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010794y_3.cif
_cod_data_source_block           Complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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               4317694
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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 0.37406(3) 0.31546(3) 0.01218(7) 0.02563(15) Uani 1 1 d . . .
C1 C 0.3201(5) 0.0432(4) 0.1862(9) 0.0246(15) Uani 1 1 d . . .
C2 C 0.3892(5) 0.0290(5) 0.2745(9) 0.0253(15) Uani 1 1 d . . .
H2A H 0.4484 0.0832 0.3060 0.030 Uiso 1 1 calc R . .
C3 C 0.3709(5) -0.0635(4) 0.3154(9) 0.0236(14) Uani 1 1 d . . .
C7 C 0.3385(6) 0.1421(5) 0.1378(9) 0.0308(18) Uani 1 1 d . . .
C8 C 0.2187(5) 0.3366(4) 0.1275(9) 0.0230(14) Uani 1 1 d . . .
C9 C 0.5532(5) 0.4743(5) -0.1008(9) 0.0265(16) Uani 1 1 d . . .
O1 O 0.2692(4) 0.1493(4) 0.0741(8) 0.0433(14) Uani 1 1 d . . .
O2 O 0.4229(4) 0.2159(3) 0.1556(7) 0.0354(12) Uani 1 1 d . . .
O3 O 0.3627(3) 0.2920(3) -0.2749(6) 0.0302(11) Uani 1 1 d . . .
O4 O 0.2187(3) 0.3054(4) -0.0168(7) 0.0356(12) Uani 1 1 d . . .
O5 O 0.4748(3) 0.4713(3) -0.0486(6) 0.0359(12) Uani 1 1 d . . .
O6 O 0.5651(4) 0.4020(4) -0.0837(8) 0.0389(14) Uani 1 1 d . . .
O11 O 0.3455(5) 0.5434(4) -0.0841(9) 0.0552(17) Uani 1 1 d . . .
O12 O 0.6667 0.3333 0.1341(15) 0.065(3) Uani 1 3 d S . .
O13 O 0.1027(6) 0.1097(6) -0.1782(15) 0.128(4) Uani 1 1 d . . .
O14 O 0.6667 0.3333 -0.3369(18) 0.089(4) Uani 1 3 d S . .
C4 C 0.2812(4) -0.1440(5) 0.2722(9) 0.0243(14) Uani 1 1 d . . .
H4A H 0.2673 -0.2065 0.3040 0.029 Uiso 1 1 calc R . .
C5 C 0.2115(5) -0.1323(5) 0.1814(9) 0.0235(15) Uani 1 1 d . . .
C6 C 0.2321(5) -0.0396(5) 0.1393(9) 0.0266(16) Uani 1 1 d . . .
H6A H 0.1863 -0.0315 0.0780 0.032 Uiso 1 1 calc R . .
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
O5 Cd1 O3 85.26(17) . . ?
O5 Cd1 O1 178.91(18) . . ?
O3 Cd1 O1 94.21(19) . . ?
O5 Cd1 O2 123.53(17) . . ?
O3 Cd1 O2 113.36(17) . . ?
O1 Cd1 O2 55.83(18) . . ?
O5 Cd1 O4 101.32(18) . . ?
O3 Cd1 O4 84.19(17) . . ?
O1 Cd1 O4 79.56(18) . . ?
O2 Cd1 O4 131.95(17) . . ?
O5 Cd1 O3 90.45(16) . 4 ?
O3 Cd1 O3 135.95(12) . 4 ?
O1 Cd1 O3 90.58(18) . 4 ?
O2 Cd1 O3 105.42(17) . 4 ?
O4 Cd1 O3 53.73(16) . 4 ?
O5 Cd1 C7 151.4(2) . . ?
O3 Cd1 C7 104.12(19) . . ?
O1 Cd1 C7 27.9(2) . . ?
O2 Cd1 C7 28.0(2) . . ?
O4 Cd1 C7 106.4(2) . . ?
O3 Cd1 C7 100.30(19) 4 . ?
C6 C1 C2 118.1(6) . . ?
C6 C1 C7 119.4(6) . . ?
C2 C1 C7 122.4(6) . . ?
C3 C2 C1 121.2(6) . . ?
C2 C3 C4 119.2(6) . . ?
C2 C3 C9 121.2(6) . 6_655 ?
C4 C3 C9 119.6(6) . 6_655 ?
O1 C7 O2 121.6(7) . . ?
O1 C7 C1 118.4(7) . . ?
O2 C7 C1 120.0(7) . . ?
O1 C7 Cd1 60.6(4) . . ?
O2 C7 Cd1 61.2(4) . . ?
C1 C7 Cd1 173.1(5) . . ?
O4 C8 O3 120.4(6) . 4 ?
O4 C8 C5 118.4(6) . 2 ?
O3 C8 C5 121.1(6) 4 2 ?
O6 C9 O5 120.8(6) . . ?
O6 C9 C3 120.9(6) . 6_664 ?
O5 C9 C3 118.2(6) . 6_664 ?
C7 O1 Cd1 91.5(4) . . ?
C7 O2 Cd1 90.9(4) . . ?
C8 O3 Cd1 135.3(4) 4_554 . ?
C8 O3 Cd1 90.8(4) 4_554 4_554 ?
Cd1 O3 Cd1 128.02(19) . 4_554 ?
C8 O4 Cd1 95.0(4) . . ?
C9 O5 Cd1 104.8(4) . . ?
C3 C4 C5 120.8(6) . . ?
C6 C5 C4 118.9(6) . . ?
C6 C5 C8 120.2(6) . 3 ?
C4 C5 C8 120.9(6) . 3 ?
C5 C6 C1 121.6(6) . . ?
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 O5 2.210(4) . ?
Cd1 O3 2.299(5) . ?
Cd1 O1 2.345(5) . ?
Cd1 O2 2.356(5) . ?
Cd1 O4 2.384(5) . ?
Cd1 O3 2.457(5) 4 ?
Cd1 C7 2.690(7) . ?
C1 C6 1.398(9) . ?
C1 C2 1.402(9) . ?
C1 C7 1.487(9) . ?
C2 C3 1.376(9) . ?
C3 C4 1.389(9) . ?
C3 C9 1.491(9) 6_655 ?
C7 O1 1.260(9) . ?
C7 O2 1.262(9) . ?
C8 O4 1.245(8) . ?
C8 O3 1.276(8) 4 ?
C8 C5 1.485(9) 2 ?
C9 O6 1.251(8) . ?
C9 O5 1.281(8) . ?
C9 C3 1.491(9) 6_664 ?
O3 C8 1.276(8) 4_554 ?
O3 Cd1 2.457(5) 4_554 ?
C4 C5 1.400(9) . ?
C5 C6 1.371(9) . ?
C5 C8 1.485(9) 3 ?
