Development of a new Lindqvist-like Fe6 cluster secondary building unit for MOFs.
Lin, Li-Dan; Li, Zhong; Zhao, Dan; Liu, Jin-Hua; Li, Xin-Xiong; Zheng, Shou-Tian; Chemical communications (Cambridge, England) 55 (2019) 10729–10732; doi:10.1039/c9cc04999a

data_7125395
_publ_section_title
;
 Development of a new Lindqvist-like Fe6 cluster secondary building unit
 for MOFs.
;
_journal_issue                   72
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10729
_journal_page_last               10732
_journal_paper_doi               10.1039/c9cc04999a
_journal_volume                  55
_journal_year                    2019
_chemical_formula_sum            'C320 H384 Cl48 Cu0 Fe56 N48 O120'
_chemical_formula_weight         11651.95
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_Hall           '-C 2a 2ac'
_space_group_name_H-M_alt        'C c c a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-05-13 deposited with the CCDC.	2019-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   22.375(2)
_cell_length_b                   23.965(2)
_cell_length_c                   27.502(3)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.49
_cell_volume                     14747(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.996
_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  0.0212
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33142
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.038
_diffrn_reflns_theta_min         1.820
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       block
_exptl_crystal_F_000             5871
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6522
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0489P)^2^+100.8839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1114
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5736
_reflns_number_total             6522
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc04999a2.cif
_cod_data_source_block           1_CCDC1
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c a'
_cod_database_code               7125395
_shelxl_version_number           2014-3
_shelx_res_checksum              7458