A ring of grids: a giant spin-crossover cluster
Shiga, Takuya; Tachibana, Minami; Sagayama, Hajime; Kumai, Reiji; Newton, Graham N.; Oshio, Hiroki; Nihei, Masayuki; Chemical Communications  (2021) –; doi:10.1039/D1CC04346C

data_7128964
_publ_section_title
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 A ring of grids: a giant spin-crossover cluster
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC04346C
_journal_year                    2021
_chemical_formula_moiety         'C48 H40 Fe N12, 2(B F4)'
_chemical_formula_sum            'C48 H40 B2 F8 Fe N12'
_chemical_formula_weight         1014.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-07-01 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.0270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1562(6)
_cell_length_b                   25.4851(10)
_cell_length_c                   14.9807(7)
_cell_measurement_reflns_used    17340
_cell_measurement_temperature    20(2)
_cell_measurement_theta_max      37.09
_cell_measurement_theta_min      2.245
_cell_volume                     4873.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      20(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Rigaku Imaging Plate system'
_diffrn_measurement_method       IP
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.000
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_unetI/netI     0.1341
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20187
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        36.870
_diffrn_reflns_theta_max         37.042
_diffrn_reflns_theta_min         2.245
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  2.8509
_exptl_absorpt_correction_T_min  1.4738
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ABSCOR
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         8434
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0918
_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^)+(0.1407P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.2532
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4314
_reflns_number_total             8434
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04346c2.cif
_cod_data_source_block           Comp1_20K
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7128964
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.926
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              87940
_shelx_hkl_checksum              35718
_shelx_fab_checksum              19330