Acetyl(2,2'-bipyridine)chloro(1,1'-dichloroferrocen-2-yl)methylplatinum(IV)
Blake, Alexander J.; Osborne, Anthony G.; Hollands, R. E.; Acta Crystallographica Section E 57 (2001) m313–m314; doi:10.1107/S1600536801009862

data_2200491
_publ_section_title
;
 Acetyl(2,2'-bipyridine)chloro(1,1'-dichloroferrocen-2-yl)methylplatinum(IV)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m313
_journal_page_last               m314
_journal_paper_doi               10.1107/S1600536801009862
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Pt (C H3) (C2 H3 O) (C10 H7 Cl2 Fe) Cl (C10 H8 N2)]'
_chemical_formula_moiety         'C23 H21 Cl3 Fe N2 O Pt'
_chemical_formula_sum            'C23 H21 Cl3 Fe N2 O Pt'
_chemical_formula_weight         698.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0991(11)
_cell_length_b                   14.1486(15)
_cell_length_c                   16.205(3)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     2274.1(6)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1987)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'SHELXL97 and PLATON'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       \w/2\q
_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  .016
_diffrn_reflns_av_sigmaI/netI    .074
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7096
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        5.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.154
_exptl_absorpt_correction_T_max  .124
_exptl_absorpt_correction_T_min  .034
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.52
_refine_diff_density_min         -1.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4453
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          .0936
_refine_ls_R_factor_gt           .0544
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.075P)^2^+3.92P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .135
_reflns_number_gt                3164
_reflns_number_total             4453
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6087.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_cell_volume        2274.1(5)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2200491
_cod_database_fobs_code          2200491