#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:49:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180450 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/19/7211953.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_7211953
loop_
_publ_author_name
'Zheng, Bo'
'Bai, Junfeng'
'Zhang, Zhuxiu'
_publ_section_title
;
 pH-Controlled change of the coordination modes of the highly symmetrical
 multitopic ligand and metal--oxygen arrays for constructing coordination
 assemblies
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              49
_journal_paper_doi               10.1039/b917258k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C8 H2 Cd3 O10'
_chemical_formula_sum            'C8 H2 Cd3 O10'
_chemical_formula_weight         595.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 117.344(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2366(13)
_cell_length_b                   7.1753(6)
_cell_length_c                   12.7690(12)
_cell_measurement_reflns_used    2364
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.258
_cell_measurement_theta_min      3.084
_cell_volume                     1077.25(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2915
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    5.925
_exptl_absorpt_correction_T_max  0.315
_exptl_absorpt_correction_T_min  0.216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Brucker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.0046(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0221
_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)+(0.0335P)²+2.3520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                1094
_reflns_number_total             1139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917258k.txt
_cod_data_source_block           260304g
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7211953
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
C1 C 0.5262(4) 0.5000 0.3865(4) 0.0134(10) Uani 1 2 d S
C2 C 0.4446(3) 0.3559(5) 0.3155(3) 0.0128(7) Uani 1 1 d .
C3 C 0.3693(4) 0.5000 0.2334(4) 0.0132(10) Uani 1 2 d S
C4 C 0.8764(3) 0.6010(5) 0.7644(3) 0.0135(7) Uani 1 1 d .
C5 C 0.9916(3) 0.6032(5) 0.8635(3) 0.0153(8) Uani 1 1 d .
Cd1 Cd 0.7500 0.7500 0.5000 0.01431(15) Uani 1 2 d S
Cd2 Cd 0.70920(3) 1.0000 0.71437(3) 0.01312(15) Uani 1 2 d S
Cd3 Cd 0.7500 1.2500 1.0000 0.01409(15) Uani 1 2 d S
O1 O 0.6230(3) 0.5000 0.4699(3) 0.0156(7) Uani 1 2 d S
O2 O 0.4437(2) 0.1841(4) 0.3255(3) 0.0206(6) Uani 1 1 d .
O3 O 0.2831(3) 0.5000 0.1370(3) 0.0151(7) Uani 1 2 d S
O4 O 0.8095(2) 0.7275(4) 0.7012(2) 0.0180(6) Uani 1 1 d .
O5 O 1.0594(2) 0.7282(4) 0.9191(3) 0.0220(6) Uani 1 1 d .
O6 O 0.6629(3) 1.0000 0.5205(3) 0.0129(7) Uani 1 2 d S
H6 H 0.5916 1.0000 0.4756 0.016 Uiso 1 2 d SR
O7 O 0.7810(3) 1.0000 0.9067(3) 0.0151(7) Uani 1 2 d S
H7 H 0.8518 1.0000 0.9390 0.018 Uiso 1 2 d SR
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
O1 C1 C2 135.3(2) . .
O1 C1 C2 135.3(2) . 6_565
C2 C1 C2 89.5(4) . 6_565
O2 C2 C1 132.5(3) . .
O2 C2 C3 136.9(3) . .
C1 C2 C3 90.6(3) . .
O3 C3 C2 135.82(19) . 6_565
O3 C3 C2 135.82(19) . .
C2 C3 C2 88.3(4) 6_565 .
O4 C4 C4 135.8(2) . 6_565
O4 C4 C5 133.4(3) . .
C4 C4 C5 90.6(2) 6_565 .
O5 C5 C4 134.1(4) . .
O5 C5 C5 136.5(2) . 6_565
C4 C5 C5 89.4(2) . 6_565
O6 Cd1 O6 180.000(1) 7_666 .
O6 Cd1 O4 81.72(10) 7_666 7_666
O6 Cd1 O4 98.28(10) . 7_666
O6 Cd1 O4 98.28(10) 7_666 .
O6 Cd1 O4 81.72(10) . .
O4 Cd1 O4 180.000(1) 7_666 .
O6 Cd1 O1 74.69(10) 7_666 .
O6 Cd1 O1 105.31(10) . .
O4 Cd1 O1 91.04(11) 7_666 .
O4 Cd1 O1 88.96(11) . .
O6 Cd1 O1 105.31(10) 7_666 7_666
O6 Cd1 O1 74.69(10) . 7_666
O4 Cd1 O1 88.96(11) 7_666 7_666
O4 Cd1 O1 91.04(11) . 7_666
O1 Cd1 O1 180.000(1) . 7_666
O7 Cd2 O6 171.24(12) . .
O7 Cd2 O2 97.72(10) . 5_666
O6 Cd2 O2 89.39(10) . 5_666
O7 Cd2 O2 97.72(10) . 2_666
O6 Cd2 O2 89.39(10) . 2_666
O2 Cd2 O2 71.16(13) 5_666 2_666
O7 Cd2 O4 96.26(9) . 6_575
O6 Cd2 O4 78.73(8) . 6_575
O2 Cd2 O4 156.72(10) 5_666 6_575
O2 Cd2 O4 88.59(9) 2_666 6_575
O7 Cd2 O4 96.26(8) . .
O6 Cd2 O4 78.73(8) . .
O2 Cd2 O4 88.59(9) 5_666 .
O2 Cd2 O4 156.72(10) 2_666 .
O4 Cd2 O4 108.30(13) 6_575 .
O5 Cd3 O5 180.00(6) 3_455 5_777
O5 Cd3 O7 97.91(11) 3_455 .
O5 Cd3 O7 82.09(11) 5_777 .
O5 Cd3 O7 82.09(11) 3_455 7_677
O5 Cd3 O7 97.91(11) 5_777 7_677
O7 Cd3 O7 180.000(1) . 7_677
O5 Cd3 O3 94.22(11) 3_455 3_556
O5 Cd3 O3 85.78(11) 5_777 3_556
O7 Cd3 O3 77.15(10) . 3_556
O7 Cd3 O3 102.85(10) 7_677 3_556
O5 Cd3 O3 85.78(11) 3_455 5_676
O5 Cd3 O3 94.22(11) 5_777 5_676
O7 Cd3 O3 102.85(10) . 5_676
O7 Cd3 O3 77.15(10) 7_677 5_676
O3 Cd3 O3 180.000(1) 3_556 5_676
C1 O1 Cd1 121.28(17) . .
C1 O1 Cd1 121.28(17) . 4_646
Cd1 O1 Cd1 98.59(12) . 4_646
C2 O2 Cd2 127.3(2) . 5_666
C3 O3 Cd3 120.11(16) . 2_646
C3 O3 Cd3 120.11(16) . 3_444
Cd3 O3 Cd3 96.66(12) 2_646 3_444
C4 O4 Cd1 122.5(2) . .
C4 O4 Cd2 141.6(2) . .
Cd1 O4 Cd2 95.91(9) . .
C5 O5 Cd3 132.7(3) . 3_545
Cd1 O6 Cd1 108.41(14) . 4_656
Cd1 O6 Cd2 103.63(10) . .
Cd1 O6 Cd2 103.63(10) 4_656 .
Cd1 O6 H6 113.5 . .
Cd1 O6 H6 113.5 4_656 .
Cd2 O6 H6 113.3 . .
Cd2 O7 Cd3 119.61(10) . 4_647
Cd2 O7 Cd3 119.61(10) . .
Cd3 O7 Cd3 103.00(13) 4_647 .
Cd2 O7 H7 111.4 . .
Cd3 O7 H7 99.9 4_647 .
Cd3 O7 H7 99.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.233(6) .
C1 C2 1.469(5) .
C1 C2 1.469(5) 6_565
C2 O2 1.241(5) .
C2 C3 1.483(5) .
C3 O3 1.236(6) .
C3 C2 1.483(5) 6_565
C4 O4 1.266(4) .
C4 C4 1.449(7) 6_565
C4 C5 1.468(5) .
C5 O5 1.236(5) .
C5 C5 1.481(8) 6_565
Cd1 O6 2.2116(19) 7_666
Cd1 O6 2.2116(19) .
Cd1 O4 2.321(3) 7_666
Cd1 O4 2.321(3) .
Cd1 O1 2.366(2) .
Cd1 O1 2.366(2) 7_666
Cd2 O7 2.189(3) .
Cd2 O6 2.261(3) .
Cd2 O2 2.270(3) 5_666
Cd2 O2 2.270(3) 2_666
Cd2 O4 2.412(3) 6_575
Cd2 O4 2.412(2) .
Cd3 O5 2.250(3) 3_455
Cd3 O5 2.250(3) 5_777
Cd3 O7 2.292(2) .
Cd3 O7 2.292(2) 7_677
Cd3 O3 2.401(2) 3_556
Cd3 O3 2.401(2) 5_676
O1 Cd1 2.366(2) 4_646
O2 Cd2 2.270(3) 5_666
O3 Cd3 2.401(2) 2_646
O3 Cd3 2.401(2) 3_444
O5 Cd3 2.250(3) 3_545
O6 Cd1 2.2116(19) 4_656
O6 H6 0.8500 .
O7 Cd3 2.292(2) 4_647
O7 H7 0.8330 .
