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_7125393
_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            'C84 H108 Cl16 Cu0 Fe15 N14 O34'
_chemical_formula_weight         3262.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_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                88.484(3)
_cell_angle_beta                 84.890(3)
_cell_angle_gamma                77.817(3)
_cell_formula_units_Z            1
_cell_length_a                   11.4330(16)
_cell_length_b                   14.879(2)
_cell_length_c                   25.862(4)
_cell_measurement_reflns_used    8317
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.26
_cell_volume                     4283.1(11)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.989
_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  0.0423
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32574
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.052
_diffrn_reflns_theta_min         1.581
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.217
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         14999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0756
_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^)+(0.1700P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2422
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10158
_reflns_number_total             14999
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc04999a2.cif
_cod_data_source_block           2
_cod_database_code               7125393
_shelxl_version_number           2014-3
_shelx_res_checksum              25500