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_2022685
_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 (C5 H Br4)2]'
_chemical_formula_moiety         'C10 H2 Br8 Fe'
_chemical_formula_sum            'C10 H2 Br8 Fe'
_chemical_formula_weight         817.25
_chemical_name_systematic
;
Bis(1,2,3,4-tetrabromocyclopentadienyl)iron(II)
;
_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
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                67.5770(10)
_cell_angle_beta                 76.1600(10)
_cell_angle_gamma                86.4610(10)
_cell_formula_units_Z            1
_cell_length_a                   6.9395(2)
_cell_length_b                   7.0548(2)
_cell_length_c                   8.9271(3)
_cell_measurement_reflns_used    7252
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      36.2236
_cell_measurement_theta_min      3.0248
_cell_volume                     392.06(2)
_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
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.997
_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_unetI/netI     0.0376
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3772
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.249
_diffrn_reflns_theta_min         3.025
_diffrn_source                   'rotating anode generator'
_exptl_absorpt_coefficient_mu    21.325
_exptl_absorpt_correction_T_max  0.3438
_exptl_absorpt_correction_T_min  0.1798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(TWINABS; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.315
_refine_diff_density_min         -1.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         3772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0237P)^2^+1.5954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                3107
_reflns_number_total             3772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qw3001sup1.cif
_cod_data_source_block           compd_5
_cod_database_code               2022685
_shelx_estimated_absorpt_t_min   0.567
_shelx_estimated_absorpt_t_max   0.815
_shelx_hkl_checksum              69153
_shelx_res_checksum              52537
_cod_database_fobs_code 2022685