1-Chloromercurio-2-{(2-chlorophenyl)[(3-chlorophenyl)imino]methyl}ferrocene
Hong-Xing Wang; Hui-Chao Zhou; Hong-Fei Wu; Ying-Jie Li; Feng-Ying Geng; Acta Crystallographica Section E 61 (2005) m2570–m2571; doi:10.1107/S1600536805036287

data_2207701
_publ_section_title
;
 1-Chloromercurio-2-{(2-chlorophenyl)[(3-chlorophenyl)imino]methyl}ferrocene
;
_journal_coeditor_code           XU6064
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2570
_journal_page_last               m2571
_journal_paper_doi               10.1107/S1600536805036287
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Fe Hg (C5 H5) (C18 H11 Cl2 N) Cl]'
_chemical_formula_moiety         'C23 H16 Cl3 Fe Hg N'
_chemical_formula_sum            'C23 H16 Cl3 Fe Hg N'
_chemical_formula_weight         669.16
_chemical_melting_point          502
_chemical_name_systematic
;
1-Chloromercurio-2-{(2-chlorophenyl)[(3-chlorophenyl)imino]methyl}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                90.700(3)
_cell_angle_beta                 102.656(3)
_cell_angle_gamma                107.516(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5489(16)
_cell_length_b                   9.1426(18)
_cell_length_c                   15.213(3)
_cell_measurement_reflns_used    3094
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.6
_cell_volume                     1102.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART 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  0.025
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5596
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.985
_exptl_absorpt_correction_T_max  0.238
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.16
_refine_diff_density_min         -1.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3842
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_gt           0.035
_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^)+(0.049P)^2^+0.0748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.085
_refine_ls_wR_factor_ref         0.094
_reflns_number_gt                3057
_reflns_number_total             3842
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu6064.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1102.5(4)
_cod_database_code               2207701
_cod_database_fobs_code          2207701