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_2017400
_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 I)]'
_chemical_formula_moiety         'C10 H9 Fe I'
_chemical_formula_sum            'C10 H9 Fe I'
_chemical_formula_weight         311.92
_chemical_melting_point          319
_chemical_name_common            iodoferrocene
_chemical_name_systematic
;
1-Iodoferrocene
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 93.437(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2918(10)
_cell_length_b                   9.7229(15)
_cell_length_c                   15.146(2)
_cell_measurement_reflns_used    6026
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.63
_cell_measurement_theta_min      2.49
_cell_volume                     924.9(2)
_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, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8464
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    4.905
_exptl_absorpt_correction_T_max  0.6376
_exptl_absorpt_correction_T_min  0.5291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.467
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.003(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3972
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0178
_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^)+(0.0172P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0408
_reflns_number_gt                3900
_reflns_number_total             3972
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3110.cif
_cod_data_source_block           IV
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2017400
_cod_database_fobs_code          2017400