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_4509866
_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            'C27 H22 Cd2 N O12'
_chemical_formula_weight         777.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 127.642(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.001(3)
_cell_length_b                   8.5304(17)
_cell_length_c                   23.469(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2695.1(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18775
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.647
_exptl_absorpt_correction_T_max  0.7342
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.253
_refine_diff_density_min         -1.793
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6402
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0912P)^2^+4.9804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                5078
_reflns_number_total             6402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401601d_si_005.cif
_cod_data_source_block           1
_cod_original_cell_volume        2695.1(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4509866