A monoclinic polymorph of 1-(chloridomercurio)ferrocene
Romanov, Aleksander S.; Yakovenko, Andrey A.; Antipin, Mikhail Yu.; Lindline, Jennifer; Timofeeva, Tatiana V.; Acta Crystallographica Section E 63 (2007) m1297–m1299; doi:10.1107/S1600536807016169

data_2213083
_publ_section_title
;
 A monoclinic polymorph of 1-(chloridomercurio)ferrocene
;
_journal_coeditor_code           AT2253
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1297
_journal_page_last               m1299
_journal_paper_doi               10.1107/S1600536807016169
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe Hg Cl (C5 H4) (C5 H5)]'
_chemical_formula_moiety         'C10 H9 Cl Fe Hg'
_chemical_formula_sum            'C10 H9 Cl Fe Hg'
_chemical_formula_weight         421.06
_chemical_name_systematic
;
1-(chloridomercurio)ferrocene
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.288(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.618(11)
_cell_length_b                   5.997(3)
_cell_length_c                   14.136(7)
_cell_measurement_reflns_used    5313
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      2.85
_cell_volume                     2003.2(17)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL-NT
_computing_publication_material  SHELXTL-NT
_computing_structure_refinement  SHELXTL-NT
_computing_structure_solution    'SHELXTL-NT (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21721
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.968
_exptl_absorpt_correction_T_max  0.6300
_exptl_absorpt_correction_T_min  0.0350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.859
_refine_diff_density_min         -1.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0468
_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^)+(0.01P)^2^+40P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                3739
_reflns_number_total             4251
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2253.cif
_cod_data_source_block           I
_cod_original_cell_volume        2003.2(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213083
_cod_database_fobs_code          2213083