Reversible three equal-step spin crossover in an iron(ii) Hofmann-type metal-organic framework.
Liu, Fu-Ling; Li, Dong; Su, Li-Jie; Tao, Jun; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1407–1411; doi:10.1039/c7dt04205a

data_7045154
_publ_section_title
;
 Reversible three equal-step spin crossover in an iron(ii) Hofmann-type
 metal-organic framework.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1407
_journal_page_last               1411
_journal_paper_doi               10.1039/c7dt04205a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C22.5 H15.5 Fe N11.5 O2.5 Pt'
_chemical_formula_weight         737.90
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-21 deposited with the CCDC.
2017-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.5743(7)
_cell_length_b                   28.9781(9)
_cell_length_c                   7.3466(2)
_cell_measurement_reflns_used    6294
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      65.8030
_cell_measurement_theta_min      4.4040
_cell_volume                     5870.3(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1110
_diffrn_reflns_av_unetI/netI     0.0922
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            19254
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        65.627
_diffrn_reflns_theta_max         65.627
_diffrn_reflns_theta_min         3.446
_exptl_absorpt_coefficient_mu    13.108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09927
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         4.859
_refine_diff_density_min         -2.735
_refine_diff_density_rms         0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         5366
_refine_ls_number_restraints     396
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1594
_refine_ls_R_factor_gt           0.1120
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1694P)^2^+139.4323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2763
_refine_ls_wR_factor_ref         0.3043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3918
_reflns_number_total             5366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04205a2.cif
_cod_data_source_block           p-220K
_cod_depositor_comments
'Adding full bibliography for 7045151--7045154.cif.'
_cod_original_formula_sum        'C22.50 H15.50 Fe N11.50 O2.50 Pt'
_cod_database_code               7045154
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.354
_shelx_estimated_absorpt_t_max   0.560
_shelx_res_checksum              79034
_shelx_fab_checksum              80048