1-(Bromomercurio)ferrocene
Breunig, Jens M.; Lerner, Hans-Wolfram; Bats, Jan W.; Acta Crystallographica Section E 70 (2014) m13–; doi:10.1107/S1600536813032923

data_2239119
_publ_section_title
;
 1-(Bromomercurio)ferrocene
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m13
_journal_paper_doi               10.1107/S1600536813032923
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Fe Hg Br (C5 H5) (C5 H4)]'
_chemical_formula_moiety         'C10 H9 Br Fe Hg'
_chemical_formula_sum            'C10 H9 Br Fe Hg'
_chemical_formula_weight         465.52
_chemical_name_systematic
;
1-(Bromomercurio)ferrocene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.120(12)
_cell_angle_beta                 87.548(12)
_cell_angle_gamma                83.298(12)
_cell_formula_units_Z            4
_cell_length_a                   7.6484(14)
_cell_length_b                   9.5715(17)
_cell_length_c                   14.394(3)
_cell_measurement_reflns_used    153
_cell_measurement_temperature    166(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1011.4(3)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      166(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16880
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         299
_exptl_absorpt_coefficient_mu    20.492
_exptl_absorpt_correction_T_max  0.361
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.778
_refine_diff_density_min         -1.928
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         5759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.037P)^2^+4P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                4942
_reflns_number_total             5759
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2322sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1011.3(3)
_cod_database_code               2239119
_cod_database_fobs_code          2239119