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_4509864
_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            'C74 H66 Cd2 N8 O10 Zn0'
_chemical_formula_weight         1452.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   45.787(15)
_cell_length_b                   16.599(5)
_cell_length_c                   17.858(6)
_cell_measurement_temperature    113(2)
_cell_volume                     13572(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73062
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.8741
_exptl_absorpt_correction_T_min  0.8516
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5936
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.327
_refine_diff_density_min         -1.642
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         11925
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.1103
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1024P)^2^+51.7111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2665
_refine_ls_wR_factor_ref         0.2746
_reflns_number_gt                10512
_reflns_number_total             11925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401601d_si_002.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      pccn
_cod_database_code               4509864