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_4345806
_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            'C45 H53.5 Cu7 Mn4 N5 O30'
_chemical_formula_weight         1808.96
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   17.1184(8)
_cell_length_b                   17.1184(8)
_cell_length_c                   42.734(2)
_cell_measurement_reflns_used    9424
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.64
_cell_measurement_theta_min      2.35
_cell_volume                     10845.0(9)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.999
_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  0.0620
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            66641
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.672
_exptl_absorpt_coefficient_mu    1.843
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_description       block
_exptl_crystal_F_000             3606
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.307
_refine_diff_density_min         -1.667
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3596
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0959
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1448P)^2^+101.9902P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2778
_refine_ls_wR_factor_ref         0.2921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2658
_reflns_number_total             3596
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00267_si_002.cif
_cod_data_source_block           mo_lld7_54_4_0m
_cod_original_cell_volume        10845.1(12)
_cod_original_formula_sum        'C45 H53.50 Cu7 Mn4 N5 O30'
_cod_database_code               4345806
_shelxl_version_number           2013-2
_shelx_res_checksum              9981
_shelx_hkl_checksum              51461