Isolation and crystal and molecular structures of [(C5H2Br3)2Fe], [(C5HBr4)2Fe] and [(C5Br5)(C5Br4HgBr)Fe]
Blockhaus, Tobias; Sünkel, Karlheinz; Acta Crystallographica Section C Structural Chemistry 78 (2022) –; doi:10.1107/S205322962200955X

data_2022686
_publ_section_title
;
 Isolation and crystal and molecular structures of [(C5H2Br3)2Fe],
 [(C5HBr4)2Fe] and [(C5Br5)(C5Br4HgBr)Fe]
;
_journal_coeditor_code           QW3001
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S205322962200955X
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Fe Hg Br (C5 Br4) (C5 Br5)]'
_chemical_formula_moiety         'C10 Br10 Fe Hg'
_chemical_formula_sum            'C10 Br10 Fe Hg'
_chemical_formula_weight         1175.64
_chemical_name_systematic
(1-Bromomercurio-2,3,4,5-tetrabromocyclopentadienyl)(1,2,3,4,5-pentabromocyclopentadienyl)iron(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.6890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9784(3)
_cell_length_b                   14.0971(4)
_cell_length_c                   15.8485(4)
_cell_measurement_reflns_used    9571
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.0975
_cell_measurement_theta_min      2.5940
_cell_volume                     2005.79(10)
_computing_cell_refinement
;
APEX2 (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2011)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33353
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_min         2.890
_diffrn_source                   'rotating anode generator'
_exptl_absorpt_coefficient_mu    28.279
_exptl_absorpt_correction_T_max  0.3323
_exptl_absorpt_correction_T_min  0.1931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.631
_refine_diff_density_min         -1.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0321P)^2^+17.6846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                3154
_reflns_number_total             4098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qw3001sup1.cif
_cod_data_source_block           compd_8
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022686
_shelx_estimated_absorpt_t_min   0.282
_shelx_estimated_absorpt_t_max   0.602
_shelx_hkl_checksum              78276
_shelx_res_checksum              29286
_cod_database_fobs_code 2022686