#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:30:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179634 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/98/4509863.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_4509863
loop_
_publ_author_name
'Meng, Wei'
'Xu, Zhouqing'
'Ding, Jie'
'Wu, Dongqing'
'Han, Xiao'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 A Systematic Research on the Synthesis, Structures, and Application in
 Photocatalysis of Cluster-Based Coordination Complexes
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              730
_journal_paper_doi               10.1021/cg401601d
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C32 H26 Cd2 N2 O12'
_chemical_formula_weight         855.35
_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                 115.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.426(6)
_cell_length_b                   9.1549(18)
_cell_length_c                   27.559(6)
_cell_measurement_temperature    293(2)
_cell_volume                     6701(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            28010
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  0.7763
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.792
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7983
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0773P)²+29.7756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                6787
_reflns_number_total             7983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401601d_si_004.cif
_cod_data_source_block           1
_cod_original_cell_volume        6701(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4509863
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
O14 O 0.9833(4) 0.288(3) 0.7923(10) 0.380(16) Uani 1 1 d GU
H14A H 0.9702 0.3611 0.7720 0.570 Uiso 1 1 d G
H14B H 0.9630 0.2163 0.7819 0.570 Uiso 1 1 d G
O13 O 0.0313(4) 0.4852(9) 0.5806(6) 0.147(5) Uani 1 1 d G
H13A H 0.0166 0.5087 0.5476 0.221 Uiso 1 1 d G
H13B H 0.0107 0.4920 0.5947 0.221 Uiso 1 1 d G
Cd1 Cd 0.935790(16) 0.91098(5) 0.495029(17) 0.02521(15) Uani 1 1 d .
Cd2 Cd 0.88640(2) 1.24361(5) 0.53389(2) 0.03351(16) Uani 1 1 d .
O1 O 0.8927(2) 0.7765(6) 0.5485(2) 0.0450(13) Uani 1 1 d .
O2 O 0.92203(18) 1.0007(5) 0.56687(19) 0.0335(11) Uani 1 1 d .
O3 O 0.99808(17) 0.7871(5) 0.94323(18) 0.0332(11) Uani 1 1 d .
O4 O 0.97949(16) 1.0234(5) 0.94126(17) 0.0295(10) Uani 1 1 d .
O5 O 0.63102(18) 0.6293(6) 0.57752(19) 0.0415(12) Uani 1 1 d .
O6 O 0.6153(2) 0.8673(7) 0.5710(2) 0.0503(14) Uani 1 1 d .
O7 O 0.90943(16) 0.8385(5) 0.97049(16) 0.0281(9) Uani 1 1 d .
O8 O 0.83810(19) 0.7182(6) 0.92753(19) 0.0371(11) Uani 1 1 d .
O9 O 0.9723(2) 1.2729(7) 0.5901(2) 0.0579(16) Uani 1 1 d .
H9A H 0.9837 1.1946 0.6078 0.087 Uiso 1 1 d R
H9B H 0.9762 1.3430 0.6118 0.087 Uiso 1 1 d R
O10 O 0.8895(3) 1.4888(6) 0.5188(2) 0.0573(16) Uani 1 1 d .
H10A H 0.9169 1.5243 0.5426 0.086 Uiso 1 1 d R
H10B H 0.8645 1.5318 0.5207 0.086 Uiso 1 1 d R
C1 C 0.8970(3) 0.8857(7) 0.6289(3) 0.0295(14) Uani 1 1 d .
C2 C 0.8700(3) 0.7760(8) 0.6383(3) 0.0356(16) Uani 1 1 d .
H2 H 0.8558 0.7026 0.6129 0.043 Uiso 1 1 calc R
C3 C 0.8635(3) 0.7735(8) 0.6851(3) 0.0351(16) Uani 1 1 d .
H3 H 0.8448 0.6988 0.6905 0.042 Uiso 1 1 calc R
C4 C 0.8843(2) 0.8791(7) 0.7237(2) 0.0288(14) Uani 1 1 d .
C5 C 0.9117(3) 0.9889(8) 0.7144(3) 0.0351(16) Uani 1 1 d .
H5 H 0.9264 1.0608 0.7404 0.042 Uiso 1 1 calc R
C6 C 0.9180(3) 0.9945(8) 0.6676(3) 0.0347(15) Uani 1 1 d .
H6 H 0.9361 1.0706 0.6619 0.042 Uiso 1 1 calc R
C7 C 0.9040(2) 0.8863(7) 0.5782(3) 0.0292(14) Uani 1 1 d .
C8 C 0.8792(2) 0.8669(7) 0.7755(2) 0.0259(13) Uani 1 1 d .
C9 C 0.8346(2) 0.8230(7) 0.7775(2) 0.0262(13) Uani 1 1 d .
C10 C 0.8349(2) 0.7954(7) 0.8269(2) 0.0261(13) Uani 1 1 d .
H10 H 0.8056 0.7609 0.8279 0.031 Uiso 1 1 calc R
C11 C 0.8773(2) 0.8168(7) 0.8753(2) 0.0239(12) Uani 1 1 d .
C12 C 0.9214(2) 0.8672(7) 0.8732(2) 0.0262(13) Uani 1 1 d .
C13 C 0.9212(2) 0.8893(7) 0.8231(2) 0.0282(14) Uani 1 1 d .
H13 H 0.9507 0.9206 0.8217 0.034 Uiso 1 1 calc R
C14 C 0.8740(2) 0.7877(7) 0.9271(2) 0.0241(12) Uani 1 1 d .
C15 C 0.9689(2) 0.8939(7) 0.9232(2) 0.0271(14) Uani 1 1 d .
C16 C 0.7858(2) 0.8065(7) 0.7290(2) 0.0257(13) Uani 1 1 d .
C17 C 0.7609(3) 0.6750(8) 0.7175(3) 0.0389(17) Uani 1 1 d .
H17 H 0.7753 0.5947 0.7394 0.047 Uiso 1 1 calc R
C18 C 0.7141(3) 0.6602(8) 0.6734(3) 0.0424(18) Uani 1 1 d .
H18 H 0.6980 0.5700 0.6659 0.051 Uiso 1 1 calc R
C19 C 0.6915(2) 0.7787(7) 0.6406(3) 0.0315(14) Uani 1 1 d .
C20 C 0.7161(3) 0.9129(8) 0.6528(3) 0.0362(16) Uani 1 1 d .
H20 H 0.7010 0.9946 0.6321 0.043 Uiso 1 1 calc R
C21 C 0.7636(2) 0.9250(7) 0.6965(3) 0.0326(14) Uani 1 1 d .
H21 H 0.7804 1.0141 0.7036 0.039 Uiso 1 1 calc R
C22 C 0.6424(3) 0.7595(8) 0.5931(3) 0.0361(16) Uani 1 1 d .
C23 C 0.7933(3) 1.0170(9) 0.4698(3) 0.0459(19) Uani 1 1 d .
H23 H 0.8091 1.0113 0.4470 0.055 Uiso 1 1 calc R
C24 C 0.7517(3) 0.9305(10) 0.4594(4) 0.053(2) Uani 1 1 d .
H24 H 0.7399 0.8663 0.4304 0.063 Uiso 1 1 calc R
C25 C 0.7281(3) 0.9413(10) 0.4925(4) 0.058(2) Uani 1 1 d .
H25 H 0.6997 0.8854 0.4860 0.070 Uiso 1 1 calc R
C26 C 0.7467(3) 1.0345(10) 0.5348(4) 0.050(2) Uani 1 1 d .
H26 H 0.7312 1.0418 0.5578 0.060 Uiso 1 1 calc R
C27 C 0.7886(3) 1.1187(8) 0.5438(3) 0.0370(16) Uani 1 1 d .
C28 C 0.8133(3) 1.2186(8) 0.5911(3) 0.0395(17) Uani 1 1 d .
C29 C 0.7932(4) 1.2420(10) 0.6284(4) 0.059(2) Uani 1 1 d .
H29 H 0.7622 1.2020 0.6223 0.070 Uiso 1 1 calc R
C30 C 0.8185(5) 1.3213(11) 0.6723(4) 0.067(3) Uani 1 1 d .
H30 H 0.8055 1.3345 0.6974 0.080 Uiso 1 1 calc R
C31 C 0.8631(4) 1.3829(10) 0.6807(4) 0.065(3) Uani 1 1 d .
H31 H 0.8813 1.4370 0.7117 0.077 Uiso 1 1 calc R
C32 C 0.8813(4) 1.3637(10) 0.6419(4) 0.057(2) Uani 1 1 d .
H32 H 0.9116 1.4070 0.6469 0.068 Uiso 1 1 calc R
N1 N 0.8117(2) 1.1087(7) 0.5117(2) 0.0373(14) Uani 1 1 d .
N2 N 0.8560(3) 1.2839(7) 0.5975(3) 0.0421(15) 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'
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'
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
O5 Cd1 O3 139.48(19) 7_666 2_756
O5 Cd1 O2 115.25(19) 7_666 .
O3 Cd1 O2 86.89(17) 2_756 .
O5 Cd1 O4 89.27(18) 7_666 6_575
O3 Cd1 O4 94.20(16) 2_756 6_575
O2 Cd1 O4 139.84(16) . 6_575
O5 Cd1 O7 81.25(18) 7_666 6_575
O3 Cd1 O7 138.87(16) 2_756 6_575
O2 Cd1 O7 75.63(15) . 6_575
O4 Cd1 O7 77.57(15) 6_575 6_575
O5 Cd1 O4 159.35(17) 7_666 2_756
O3 Cd1 O4 54.48(16) 2_756 2_756
O2 Cd1 O4 75.56(16) . 2_756
O4 Cd1 O4 72.76(16) 6_575 2_756
O7 Cd1 O4 84.91(15) 6_575 2_756
O5 Cd1 O1 88.42(19) 7_666 .
O3 Cd1 O1 79.03(18) 2_756 .
O2 Cd1 O1 52.22(16) . .
O4 Cd1 O1 166.44(16) 6_575 .
O7 Cd1 O1 115.23(16) 6_575 .
O4 Cd1 O1 111.43(16) 2_756 .
O5 Cd1 C15 163.1(2) 7_666 2_756
O3 Cd1 C15 27.05(18) 2_756 2_756
O2 Cd1 C15 79.21(18) . 2_756
O4 Cd1 C15 83.81(16) 6_575 2_756
O7 Cd1 C15 112.01(18) 6_575 2_756
O4 Cd1 C15 27.46(17) 2_756 2_756
O1 Cd1 C15 94.71(18) . 2_756
O7 Cd2 O10 97.89(19) 6_575 .
O7 Cd2 N2 169.0(2) 6_575 .
O10 Cd2 N2 92.3(2) . .
O7 Cd2 O9 87.3(2) 6_575 .
O10 Cd2 O9 83.8(2) . .
N2 Cd2 O9 98.0(2) . .
O7 Cd2 N1 100.46(19) 6_575 .
O10 Cd2 N1 124.8(2) . .
N2 Cd2 N1 70.0(2) . .
O9 Cd2 N1 148.2(2) . .
O7 Cd2 O2 76.27(15) 6_575 .
O10 Cd2 O2 155.3(2) . .
N2 Cd2 O2 96.12(19) . .
O9 Cd2 O2 72.06(19) . .
N1 Cd2 O2 79.86(18) . .
C7 O1 Cd1 86.2(4) . .
C7 O2 Cd1 99.3(4) . .
C7 O2 Cd2 132.7(4) . .
Cd1 O2 Cd2 101.94(17) . .
C15 O3 Cd1 98.3(4) . 2_756
C15 O4 Cd1 111.4(4) . 6_576
C15 O4 Cd1 84.1(4) . 2_756
Cd1 O4 Cd1 107.24(16) 6_576 2_756
C22 O5 Cd1 118.8(5) . 7_666
C14 O7 Cd2 101.9(4) . 6_576
C14 O7 Cd1 129.4(4) . 6_576
Cd2 O7 Cd1 105.43(16) 6_576 6_576
C2 C1 C6 118.6(6) . .
C2 C1 C7 120.1(6) . .
C6 C1 C7 121.3(6) . .
C1 C2 C3 120.8(6) . .
C4 C3 C2 121.2(6) . .
C3 C4 C5 118.1(6) . .
C3 C4 C8 119.4(6) . .
C5 C4 C8 122.4(6) . .
C6 C5 C4 121.6(6) . .
C5 C6 C1 119.7(6) . .
O1 C7 O2 121.6(6) . .
O1 C7 C1 120.3(6) . .
O2 C7 C1 118.1(6) . .
C13 C8 C9 118.7(6) . .
C13 C8 C4 118.5(5) . .
C9 C8 C4 122.6(5) . .
C10 C9 C8 119.0(6) . .
C10 C9 C16 117.5(5) . .
C8 C9 C16 123.6(5) . .
C9 C10 C11 122.8(6) . .
C10 C11 C12 117.9(5) . .
C10 C11 C14 119.4(5) . .
C12 C11 C14 122.7(5) . .
C13 C12 C11 118.7(5) . .
C13 C12 C15 119.5(6) . .
C11 C12 C15 121.7(5) . .
C8 C13 C12 122.8(6) . .
O8 C14 O7 121.9(6) . .
O8 C14 C11 120.4(5) . .
O7 C14 C11 117.7(5) . .
O3 C15 O4 123.0(6) . .
O3 C15 C12 117.7(6) . .
O4 C15 C12 119.1(6) . .
O3 C15 Cd1 54.6(3) . 2_756
O4 C15 Cd1 68.5(3) . 2_756
C12 C15 Cd1 169.0(4) . 2_756
C17 C16 C21 118.9(6) . .
C17 C16 C9 120.6(6) . .
C21 C16 C9 120.5(6) . .
C16 C17 C18 120.9(6) . .
C19 C18 C17 120.6(7) . .
C18 C19 C20 118.7(6) . .
C18 C19 C22 119.6(6) . .
C20 C19 C22 121.7(6) . .
C19 C20 C21 119.9(6) . .
C16 C21 C20 120.9(6) . .
O6 C22 O5 124.0(7) . .
O6 C22 C19 120.7(7) . .
O5 C22 C19 115.3(6) . .
N1 C23 C24 122.0(8) . .
C25 C24 C23 118.7(8) . .
C26 C25 C24 119.2(8) . .
C25 C26 C27 120.1(8) . .
N1 C27 C26 121.0(8) . .
N1 C27 C28 115.2(7) . .
C26 C27 C28 123.7(7) . .
N2 C28 C29 120.3(8) . .
N2 C28 C27 117.6(7) . .
C29 C28 C27 122.1(8) . .
C30 C29 C28 120.1(9) . .
C29 C30 C31 120.3(9) . .
C30 C31 C32 118.6(9) . .
N2 C32 C31 121.4(9) . .
C27 N1 C23 119.0(7) . .
C27 N1 Cd2 118.5(5) . .
C23 N1 Cd2 122.4(5) . .
C28 N2 C32 119.1(7) . .
C28 N2 Cd2 118.6(5) . .
C32 N2 Cd2 122.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.148(5) 7_666
Cd1 O3 2.262(5) 2_756
Cd1 O2 2.334(5) .
Cd1 O4 2.419(4) 6_575
Cd1 O7 2.422(4) 6_575
Cd1 O4 2.567(5) 2_756
Cd1 O1 2.627(5) .
Cd1 C15 2.745(6) 2_756
Cd2 O7 2.258(4) 6_575
Cd2 O10 2.292(6) .
Cd2 N2 2.316(6) .
Cd2 O9 2.343(6) .
Cd2 N1 2.361(6) .
Cd2 O2 2.459(5) .
O1 C7 1.247(8) .
O2 C7 1.273(8) .
O3 C15 1.261(8) .
O3 Cd1 2.262(5) 2_756
O4 C15 1.272(8) .
O4 Cd1 2.419(4) 6_576
O4 Cd1 2.567(5) 2_756
O5 C22 1.262(9) .
O5 Cd1 2.148(5) 7_666
O6 C22 1.250(9) .
O7 C14 1.288(7) .
O7 Cd2 2.258(4) 6_576
O7 Cd1 2.422(4) 6_576
O8 C14 1.239(8) .
C1 C2 1.373(9) .
C1 C6 1.395(9) .
C1 C7 1.497(9) .
C2 C3 1.384(9) .
C3 C4 1.370(9) .
C4 C5 1.381(9) .
C4 C8 1.503(8) .
C5 C6 1.380(9) .
C8 C13 1.377(8) .
C8 C9 1.394(8) .
C9 C10 1.382(8) .
C9 C16 1.490(8) .
C10 C11 1.393(8) .
C11 C12 1.404(9) .
C11 C14 1.494(8) .
C12 C13 1.392(9) .
C12 C15 1.500(8) .
C15 Cd1 2.745(6) 2_756
C16 C17 1.375(9) .
C16 C21 1.379(9) .
C17 C18 1.396(9) .
C18 C19 1.384(9) .
C19 C20 1.392(9) .
C19 C22 1.485(9) .
C20 C21 1.402(9) .
C23 N1 1.341(10) .
C23 C24 1.382(11) .
C24 C25 1.366(13) .
C25 C26 1.356(13) .
C26 C27 1.386(11) .
C27 N1 1.329(9) .
C27 C28 1.500(11) .
C28 N2 1.332(10) .
C28 C29 1.404(11) .
C29 C30 1.332(14) .
C30 C31 1.354(14) .
C31 C32 1.399(12) .
C32 N2 1.342(11) .
