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_7048880
_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), C H4 O, C O, O'
_chemical_formula_sum            'C52 H52 B2 F8 Fe N10 O4'
_chemical_formula_weight         1110.50
_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   geom
_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                 121.0380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.8358(9)
_cell_length_b                   16.2318(6)
_cell_length_c                   24.1500(13)
_cell_measurement_reflns_used    18064
_cell_measurement_temperature    20(2)
_cell_measurement_theta_max      37.115
_cell_measurement_theta_min      2.055
_cell_volume                     10692.8(8)
_computing_cell_refinement       'Rigaku RAPID Auto'
_computing_data_collection       'Rigaku RAPID Auto'
_computing_data_reduction        'Rigaku RAPID Auto'
_computing_molecular_graphics    'Crystal Maker'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      20(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.739
_diffrn_measured_fraction_theta_max 0.737
_diffrn_measurement_device_type  'IP area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.000
_diffrn_reflns_av_R_equivalents  0.2033
_diffrn_reflns_av_unetI/netI     0.2552
_diffrn_reflns_Laue_measured_fraction_full 0.739
_diffrn_reflns_Laue_measured_fraction_max 0.737
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18898
_diffrn_reflns_point_group_measured_fraction_full 0.739
_diffrn_reflns_point_group_measured_fraction_max 0.737
_diffrn_reflns_theta_full        36.870
_diffrn_reflns_theta_max         37.040
_diffrn_reflns_theta_min         2.467
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.3499
_exptl_absorpt_correction_T_min  0.0028
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ABSCOR
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         7220
_refine_ls_number_restraints     262
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.1007
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2814
_refine_ls_wR_factor_ref         0.3069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4475
_reflns_number_total             7220
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00204a2.cif
_cod_data_source_block           Comp1_20K
_cod_depositor_comments
'Adding full bibliography for 7048880--7048885.cif.'
_cod_database_code               7048880
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.776
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              19592