<i>fac</i>-(2,2'-Bipyridine)(1,1'-dichloroferrocen-2-yl)trimethylplatinum(IV)
Blake, Alexander J.; Osborne, Anthony G.; Hollands, Ronald E.; Acta Crystallographica Section E 57 (2001) m318–m319; doi:10.1107/S1600536801010170

data_2200421
_publ_section_title
<i>fac</i>-(2,2'-Bipyridine)(1,1'-dichloroferrocen-2-yl)trimethylplatinum(IV)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m318
_journal_page_last               m319
_journal_paper_doi               10.1107/S1600536801010170
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Pt (C H3)3 (C10 H7 Cl2 Fe) (C10 H8 N2)]'
_chemical_formula_moiety         'C23 H24 Cl2 Fe N2 Pt'
_chemical_formula_sum            'C23 H24 Cl2 Fe N2 Pt'
_chemical_formula_weight         650.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.137(4)
_cell_length_b                   10.572(5)
_cell_length_c                   21.810(6)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      9.5
_cell_volume                     4511(3)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'SHELXL97 and PLATON'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full .983
_diffrn_measured_fraction_theta_max .983
_diffrn_measurement_device_type  'Stoe Stadi-2 two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .009
_diffrn_reflns_av_sigmaI/netI    .028
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7797
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  360
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.088
_exptl_absorpt_correction_T_max  .670
_exptl_absorpt_correction_T_min  .166
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'local program'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .048
_refine_diff_density_max         2.43
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7797
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          .072
_refine_ls_R_factor_gt           .061
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.098P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .168
_reflns_number_gt                5558
_reflns_number_total             7797
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6086.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200421
_cod_database_fobs_code          2200421