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_7045152
_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 H10.25 Fe N11.5 O2.5 Pt'
_chemical_formula_weight         732.61
_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
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_cell_angle_gamma                90
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_cell_volume                     5641.3(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0350
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -25
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_diffrn_reflns_limit_l_max       3
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_diffrn_reflns_point_group_measured_fraction_full 0.979
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_diffrn_reflns_theta_full        65.610
_diffrn_reflns_theta_max         65.610
_diffrn_reflns_theta_min         3.483
_exptl_absorpt_coefficient_mu    13.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61279
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             2798
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+76.2650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1524
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_reflns_number_gt                4312
_reflns_number_total             5197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04205a2.cif
_cod_data_source_block           p-100K
_cod_depositor_comments
'Adding full bibliography for 7045151--7045154.cif.'
_cod_original_formula_sum        'C22.50 H10.25 Fe N11.50 O2.50 Pt'
_cod_database_code               7045152
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.342
_shelx_estimated_absorpt_t_max   0.549
_shelx_res_checksum              52107