Dichlorido{[2-(diphenylphosphino)phenyliminomethyl]ferrocene-κ^2^<i>N</i>,<i>P</i>}platinum(II) dichloromethane hemisolvate
Xie, Yu; Wei, Ya; Hu, Jin-Gang; Zhao, Jin-Sheng; Jiang, Feng-Xing; Acta Crystallographica Section E 65 (2009) m138–; doi:10.1107/S1600536808043493

data_2220832
_publ_section_title
;Dichlorido{[2-(diphenylphosphino)phenyliminomethyl]ferrocene-\k^2^<i>N</i>,<i>P</i>}platinum(II)
 dichloromethane hemisolvate
;
_journal_coeditor_code           HY2171
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m138
_journal_paper_doi               10.1107/S1600536808043493
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Fe Pt (C5 H5) (C24 H19 N P) Cl2], 0.5C H2 Cl2'
_chemical_formula_moiety         'C29.50 H25 Cl3 Fe N P Pt'
_chemical_formula_sum            'C29.5 H25 Cl3 Fe N P Pt'
_chemical_formula_weight         781.75
_chemical_name_systematic
;
Dichlorido{[2-(diphenylphosphino)phenyliminomethyl]ferrocene-
\k^2^<i>N</i>,<i>P</i>}platinum(II) dichloromethane hemisolvate
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5045(11)
_cell_length_b                   12.0182(7)
_cell_length_c                   12.9800(8)
_cell_measurement_reflns_used    892
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      3.2
_cell_volume                     3042.6(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19964
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    5.404
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown--yellow
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.931
_refine_ls_abs_structure_details 'Flack (1983), 856 Friedel pairs'
_refine_ls_abs_structure_Flack   0.002(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5902
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                4954
_reflns_number_total             5902
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2171.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_formula_sum        'C29.50 H25 Cl3 Fe N P Pt'
_cod_database_code               2220832
_cod_database_fobs_code          2220832