A Systematic Research on the Synthesis, Structures, and Application in Photocatalysis of Cluster-Based Coordination Complexes
Meng, Wei; Xu, Zhouqing; Ding, Jie; Wu, Dongqing; Han, Xiao; Hou, Hongwei; Fan, Yaoting; Crystal Growth & Design 14 (2014) 730–; doi:10.1021/cg401601d

data_4509865
_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 &amp; Design'
_journal_page_first              730
_journal_paper_doi               10.1021/cg401601d
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C46 H36 Cd2 N4 O10'
_chemical_formula_weight         1029.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.19(3)
_cell_angle_beta                 83.40(3)
_cell_angle_gamma                71.99(3)
_cell_formula_units_Z            2
_cell_length_a                   10.933(2)
_cell_length_b                   14.321(3)
_cell_length_c                   14.435(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1981.2(9)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_method       '\w scan'
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23012
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.8038
_exptl_absorpt_correction_T_min  0.7257
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                7242
_reflns_number_total             9316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401601d_si_003.cif
_cod_data_source_block           1
_cod_original_cell_volume        1981.2(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509865