Cluster Organic Frameworks Constructed from Heterometallic Supertetrahedral Cluster Secondary Building Units.
Lin, Li-Dan; Li, Xin-Xiong; Qi, Yan-Jie; Ma, Xiang; Zheng, Shou-Tian; Inorganic chemistry 56 (2017) 4636–4643; doi:10.1021/acs.inorgchem.7b00267

data_4345807
_publ_section_title
;
 Cluster Organic Frameworks Constructed from Heterometallic
 Supertetrahedral Cluster Secondary Building Units.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4636
_journal_page_last               4643
_journal_paper_doi               10.1021/acs.inorgchem.7b00267
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C50 H61 Cd4 Cu6 N4 O30'
_chemical_formula_weight         2028.86
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.343(3)
_cell_length_b                   27.158(4)
_cell_length_c                   27.158
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.83
_cell_measurement_theta_min      2.28
_cell_volume                     19429(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.784
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.1145
_diffrn_reflns_Laue_measured_fraction_full 0.784
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49244
_diffrn_reflns_point_group_measured_fraction_full 0.784
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.065
_diffrn_reflns_theta_min         1.546
_exptl_absorpt_coefficient_mu    2.201
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5745
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       block
_exptl_crystal_F_000             7960
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         13787
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0690P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7895
_reflns_number_total             13787
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00267_si_003.cif
_cod_data_source_block           1
_cod_original_cell_volume        19429(3)
_cod_database_code               4345807
_shelxl_version_number           2013-2
_shelx_res_checksum              88060
_shelx_hkl_checksum              64948