Spin Crossover in Bipyridine Derivative Bridged One-Dimensional Iron(III) Coordination Polymer
Ishikawa, Ryuta; Noda, Takeshi; Ueno, Shunya; Okubo, Takashi; Yamakawa, Hirofumi; Sakamoto, Ken-ichi; Kawata, Satoshi; Magnetochemistry 6 (2020) 29–; doi:10.3390/magnetochemistry6030029

data_1558801
_publ_section_title
;
 Spin Crossover in Bipyridine Derivative Bridged One-Dimensional Iron(III)
 Coordination Polymer
;
_journal_issue                   3
_journal_name_full               Magnetochemistry
_journal_page_first              29
_journal_paper_doi               10.3390/magnetochemistry6030029
_journal_volume                  6
_journal_year                    2020
_chemical_formula_moiety
'C22 H26 Fe N4 O2, 2(C24 H20, B), C5 H4 N, C6 H16 N'
_chemical_formula_sum            'C81 H86 B2 Fe N6 O2'
_chemical_formula_weight         1253.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.385(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.5785(4)
_cell_length_b                   36.8734(10)
_cell_length_c                   16.5868(5)
_cell_measurement_reflns_used    53586
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     6889.2(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 5.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            108818
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.020
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2664.00
_exptl_crystal_size_max          0.528
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     844
_refine_ls_number_reflns         15732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0797P)^2^+1.2877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8554
_reflns_number_total             15732
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            CrystalStructure300K_2.cif
_cod_data_source_block           User-defined
_cod_database_code               1558801
_shelx_res_checksum              11665
_shelx_hkl_checksum              48500