Substituent dependence on the spin crossover behaviour of mononuclear Fe(ii) complexes with asymmetric tridentate ligands.
Saiki, Ryo; Miyamoto, Haruka; Sagayama, Hajime; Kumai, Reiji; Newton, Graham N.; Shiga, Takuya; Oshio, Hiroki; Dalton transactions (Cambridge, England : 2003) 48 (2019) 3231–3236; doi:10.1039/c9dt00204a

data_7048882
_publ_section_title
;
 Substituent dependence on the spin crossover behaviour of mononuclear
 Fe(ii) complexes with asymmetric tridentate ligands.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3231
_journal_page_last               3236
_journal_paper_doi               10.1039/c9dt00204a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C44 H34 Fe N10, C6 H14 O, 2(B F4), 2(C H4 O)'
_chemical_formula_sum            'C52 H56 B2 F8 Fe N10 O3'
_chemical_formula_weight         1098.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-01-29 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.401(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.372(12)
_cell_length_b                   16.452(6)
_cell_length_c                   24.557(16)
_cell_measurement_reflns_used    5200
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      22.92
_cell_measurement_theta_min      2.26
_cell_volume                     11163(9)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      270(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_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  0.0534
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32071
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.440
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5750
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         12718
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1192P)^2^+3.0269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1892
_refine_ls_wR_factor_ref         0.2350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6547
_reflns_number_total             12718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00204a2.cif
_cod_data_source_block           Comp1_270K
_cod_depositor_comments
'Adding full bibliography for 7048880--7048885.cif.'
_cod_original_cell_volume        11164(9)
_cod_database_code               7048882
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.874
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              82628