High temperature spin crossover behaviour of mononuclear bis-(thiocyanato)iron(II) complexes with judiciously designed bidentate N-donor Schiff bases with varying substituents.
Bhar, Kishalay; Guo, Wenbin; Gonidec, Mathieu; Nikhil Raj M, Venkata; Bhatt, Surabhi; Perdih, Franc; Guionneau, Philippe; Chastanet, Guillaume; Sharma, Anuj K.; Dalton transactions (Cambridge, England : 2003) 51 (2022) 9302–9313; doi:10.1039/d2dt00416j

data_7710305
_publ_section_title
;
 High temperature spin crossover behaviour of mononuclear
 bis-(thiocyanato)iron(II) complexes with judiciously designed bidentate
 N-donor Schiff bases with varying substituents.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9302
_journal_page_last               9313
_journal_paper_doi               10.1039/d2dt00416j
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C38 H26 Br2 Fe N6 S2'
_chemical_formula_sum            'C38 H26 Br2 Fe N6 S2'
_chemical_formula_weight         846.44
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2019-07-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-01-23 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6859(12)
_cell_length_b                   17.6859(12)
_cell_length_c                   12.3676(13)
_cell_measurement_reflns_used    9773
_cell_measurement_temperature    350(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.30
_cell_volume                     3868.5(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      350.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0898
_diffrn_reflns_av_unetI/netI     0.1091
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            100285
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         2.009
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.598
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4747
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.4747
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 539 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         100285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1539
_refine_ls_R_factor_gt           0.0688
_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^)+1.4788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1190
_reflns_Friedel_coverage         0.721
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                55009
_reflns_number_total             100285
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00416j2.cif
_cod_data_source_block           327350_0ma
_cod_depositor_comments
'Adding full bibliography for 7710305--7710325.cif.'
_cod_original_cell_volume        3868.5(7)
_cod_database_code               7710305
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.860
_shelx_estimated_absorpt_t_min   0.574
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1
 0
2. Others
 Fixed Uiso: H1(0.058) H2(0.073) H3(0.08) H4(0.067) H8(0.071) H9(0.092)
 H10(0.092) H11(0.09) H12(0.073) H14(0.059) H15(0.068) H17(0.075) H18(0.067)
 Fixed X: H1(0.483809) H2(0.446508) H3(0.318901) H4(0.232659) H8(0.16431)
 H9(0.03424) H10(-0.02872) H11(0.034439) H12(0.16503) H14(0.22854) H15(0.17599)
 H17(0.21594) H18(0.273629)
 Fixed Y: H1(0.42383) H2(0.439139) H3(0.44111) H4(0.430519) H8(0.31799)
 H9(0.32497) H10(0.42752) H11(0.52429) H12(0.52031) H14(0.29028) H15(0.26972)
 H17(0.484369) H18(0.50344)
 Fixed Z: Fe1(0.5) H1(0.725181) H2(0.902909) H3(0.944679) H4(0.80239)
 H8(0.67149) H9(0.688931) H10(0.620821) H11(0.54433) H12(0.52608) H14(0.41616)
 H15(0.24297) H17(0.165381) H18(0.3354)
;
_shelx_res_checksum              89225
_olex2_submission_special_instructions 'No special instructions were received'