Structure and magnetic properties of an unusual homoleptic iron(iii) thiocyanate dimer.
Dinsdale, D. R.; Lough, A. J.; Lemaire, M. T.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 11077–11082; doi:10.1039/c5dt00743g

data_7035140
_publ_section_title
;
 Structure and magnetic properties of an unusual homoleptic iron(iii)
 thiocyanate dimer.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11077
_journal_page_last               11082
_journal_paper_doi               10.1039/c5dt00743g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C10 Fe2 N10 S10, 4(C17 H12 N S3)'
_chemical_formula_sum            'C78 H48 Fe2 N14 S22'
_chemical_formula_weight         1998.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-12-13 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.8590(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6864(4)
_cell_length_b                   29.2257(9)
_cell_length_c                   13.0996(4)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      66.95
_cell_measurement_theta_min      3.57
_cell_volume                     4233.9(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            84784
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.183
_diffrn_reflns_theta_min         3.024
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    8.257
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.4615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       plate
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
; 
 Flack x determined using 6386 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.3782(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         14940
_refine_ls_number_restraints     787
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0259P)^2^+13.6220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                13944
_reflns_number_total             14940
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00743g2.cif
_cod_data_source_block           d14122
_cod_depositor_comments          'Adding full bibliography for 7035140.cif.'
_cod_database_code               7035140
_shelx_estimated_absorpt_t_min   0.155
_shelx_estimated_absorpt_t_max   0.734
_shelxl_version_number           2013-4
_shelx_res_checksum              57810