Monohalogenated ferrocenes C~5~H~5~FeC~5~H~4~<i>X</i> (<i>X</i> = Cl, Br and I) and a second polymorph of C~5~H~5~FeC~5~H~4~I
Romanov, Alexander S.; Mulroy, Joseph M.; Khrustalev, Victor N.; Antipin, Mikhail Yu.; Timofeeva, Tatiana V.; Acta Crystallographica Section C 65 (2009) m426–m430; doi:10.1107/S0108270109034763

data_2017398
_publ_section_title
;
 Monohalogenated ferrocenes C~5~H~5~FeC~5~H~4~<i>X</i> (<i>X</i> = Cl,
 Br and I) and a second polymorph of C~5~H~5~FeC~5~H~4~I
;
_journal_coeditor_code           SF3110
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m426
_journal_page_last               m430
_journal_paper_doi               10.1107/S0108270109034763
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Fe (C5 H5) (C5 H4 Br)]'
_chemical_formula_moiety         'C10 H9 Br Fe'
_chemical_formula_sum            'C10 H9 Br Fe'
_chemical_formula_weight         264.93
_chemical_melting_point          304
_chemical_name_common            bromoferrocene
_chemical_name_systematic
;
1-bromoferrocene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.050(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.5222(14)
_cell_length_b                   11.613(2)
_cell_length_c                   20.440(4)
_cell_measurement_reflns_used    5734
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.215
_cell_measurement_theta_min      3.225
_cell_volume                     1785.5(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23171
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    6.098
_exptl_absorpt_correction_T_max  0.7925
_exptl_absorpt_correction_T_min  0.4420
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(APEX2; Bruker, 2005)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.696
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0312
_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^)+(0.041P)^2^+0.7P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                3816
_reflns_number_total             4504
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3110.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017398
_cod_database_fobs_code          2017398