Crystal structure, synthesis and thermal properties of tetrakis(4-benzoylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)iron(II)
Wellm, Carsten; Näther, Christian; Acta Crystallographica Section E 75 (2019) 917–920; doi:10.1107/S2056989019007679

data_2242966
_publ_section_title
;
 Crystal structure, synthesis and thermal properties of
 tetrakis(4-benzoylpyridine-\k<i>N</i>)bis(isothiocyanato-\k<i>N</i>)iron(II)
;
_journal_coeditor_code           LH5906
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              917
_journal_page_last               920
_journal_paper_doi               10.1107/S2056989019007679
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Fe (N C S)2 (C12 H9 N O)4]'
_chemical_formula_moiety         'C50 H36 Fe N6 O4 S2'
_chemical_formula_sum            'C50 H36 Fe N6 O4 S2'
_chemical_formula_weight         904.82
_chemical_name_systematic
;
Tetrakis(4-benzoylpyridine-\k<i>N</i>)bis(isothiocyanato-\k<i>N</i>)iron(II)
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90.526(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0610(6)
_cell_length_b                   20.9844(11)
_cell_length_c                   11.2527(9)
_cell_measurement_reflns_used    25216
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.45
_cell_volume                     2139.5(2)
_computing_cell_refinement
;
X-AREA (Stoe, 2008)
;
_computing_data_collection
;
X-AREA (Stoe, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe, 2008)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25216
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.448
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.9645
_exptl_absorpt_correction_T_min  0.8167
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-SHAPE and X-RED32; Stoe, 2008)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       needle
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.507
_refine_ls_extinction_coef       0.026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0769P)^2^+0.3118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                4090
_reflns_number_total             4907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5906sup1.cif
_cod_data_source_block           I
_cod_database_code               2242966
_cod_database_fobs_code          2242966
_shelx_hkl_checksum              88833
_shelx_res_checksum              68554
_shelxl_version_number           2.014