High spin iron(ii) complexes based on imidazolyl- and 1,2,3-triazolyl-thione ligands and NCE (E = S, Se or BH3) co-ligands: effect of the S-functional group on the structural and magnetic properties
Plaza-Lozano, Diego; Ramírez-Palma, David; Vela, Alberto; Olguín, Juan; New Journal of Chemistry 46 (2022) 14910–14921; doi:10.1039/D2NJ01989B

data_7061644
_publ_section_title
;
 High spin iron(ii) complexes based on imidazolyl- and
 1,2,3-triazolyl-thione ligands and NCE (E = S, Se or BH3) co-ligands:
 effect of the S-functional group on the structural and magnetic
 properties
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14910
_journal_page_last               14921
_journal_paper_doi               10.1039/D2NJ01989B
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C20 H18 Fe N8 S4'
_chemical_formula_sum            'C20 H18 Fe N8 S4'
_chemical_formula_weight         554.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-23 deposited with the CCDC.	2022-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.618(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8211(7)
_cell_length_b                   15.7029(11)
_cell_length_c                   7.7911(6)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.16
_cell_measurement_theta_min      2.47
_cell_volume                     1184.65(15)
_computing_cell_refinement       'APEX2 v2012.10.0(Bruker, 2012)'
_computing_data_collection
'Bruker Instrument Service (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.27B (Bruker, 2012)'
_computing_molecular_graphics    'XP V 5.1 (Bruker, 1998)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            36368
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.575
_diffrn_reflns_theta_min         2.471
_diffrn_source_type              'Incoatec I\mS HB'
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.7019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.254
_exptl_transmission_factor_max   0.7465
_exptl_transmission_factor_min   0.7019
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         4290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+0.4383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0646
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3956
_reflns_number_total             4290
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01989b2.cif
_cod_data_source_block           DPL019
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061643--7061648.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061644
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.748
_shelx_estimated_absorpt_t_max   0.782
_diffrn_source_source            'microfocus sealed tube'
_shelx_res_checksum              17236