Halide Influence on Molecular and Supramolecular Arrangements of Iron Complexes with a 3,5-Bis(2-Pyridyl)-1,2,4,6-Thiatriazine Ligand.
Harriman, Katie L. M.; Kühne, Irina A; Leitch, Alicea A.; Korobkov, Ilia; Clérac, Rodolphe; Murugesu, Muralee; Brusso, Jaclyn L.; Inorganic chemistry 55 (2016) 5375–5383; doi:10.1021/acs.inorgchem.6b00357

data_4347573
_publ_section_title
;
 Halide Influence on Molecular and Supramolecular Arrangements of Iron
 Complexes with a 3,5-Bis(2-Pyridyl)-1,2,4,6-Thiatriazine Ligand.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5375
_journal_page_last               5383
_journal_paper_doi               10.1021/acs.inorgchem.6b00357
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C12 H8 Br2 Fe N5 S'
_chemical_formula_weight         469.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                75.61(2)
_cell_angle_beta                 89.52(3)
_cell_angle_gamma                63.74(2)
_cell_formula_units_Z            2
_cell_length_a                   7.609(3)
_cell_length_b                   8.283(3)
_cell_length_c                   13.493(7)
_cell_measurement_reflns_used    696
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.89
_cell_measurement_theta_min      2.85
_cell_volume                     733.6(6)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.860
_diffrn_measured_fraction_theta_max 0.906
_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_unetI/netI     0.1534
_diffrn_reflns_Laue_measured_fraction_full 0.860
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4085
_diffrn_reflns_point_group_measured_fraction_full 0.860
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.760
_diffrn_reflns_theta_min         2.850
_exptl_absorpt_coefficient_mu    6.614
_exptl_absorpt_correction_T_max  0.745113
_exptl_absorpt_correction_T_min  0.339868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.676
_refine_diff_density_min         -1.908
_refine_diff_density_rms         0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2207
_refine_ls_number_restraints     327
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1721
_refine_ls_R_factor_gt           0.1171
_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^)+(0.1283P)^2^+14.3475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2643
_refine_ls_wR_factor_ref         0.2985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1372
_reflns_number_total             2207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00357_si_003.cif
_cod_data_source_block           mm389_5
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        733.7(6)
_cod_database_code               4347573
_shelx_estimated_absorpt_t_min   0.437
_shelx_estimated_absorpt_t_max   0.587
_shelxl_version_number           2013-4
_shelx_res_checksum              76269
_shelx_hkl_checksum              75532