<i>trans</i>-Dichlorobis(ferrocenyldiphenylphosphine-<i>P</i>)platinum(II)‒Benzene (1/2)
Otto, Stefanus; Roodt, Andreas; Acta Crystallographica Section C 53 (1997) 1414–1416; doi:10.1107/S0108270197008044

data_2006549
_publ_section_title
;<i>trans</i>-Dichlorobis(ferrocenyldiphenylphosphine-<i>P</i>)platinum(II)--Benzene
 (1/2)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1414
_journal_page_last               1416
_journal_paper_doi               10.1107/S0108270197008044
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Pt Cl2 (C22 H19 Fe P)2] , 2C6 H6'
_chemical_formula_structural     '[Pt(Cl)~2~(PPh~2~Fc)~2~].2C~6~H~6~'
_chemical_formula_sum            'C56 H50 Cl2 Fe2 P2 Pt'
_chemical_formula_weight         1162.59
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                97.420(10)
_cell_angle_beta                 87.450(10)
_cell_angle_gamma                106.810(10)
_cell_formula_units_Z            1
_cell_length_a                   9.5110(10)
_cell_length_b                   12.754(2)
_cell_length_c                   10.3630(10)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      30
_cell_volume                     1193.2(3)
_computing_cell_refinement       'Standard programmes Syntex P-1'
_computing_data_collection       'Standard programmes Syntex P-1'
_computing_data_reduction        'Profit (Streltzov, Zavodnik, 1989)'
_computing_molecular_graphics    'ORTEP II (Johnson, 1976)'
_computing_publication_material  'SHELXL 93 (Sheldrik, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P-1'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2925
_diffrn_reflns_theta_max         57.32
_diffrn_reflns_theta_min         3.65
_diffrn_standards_decay_%        24
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.127
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark orange'
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      1.623
_exptl_crystal_density_method    'flotation in NaI/H~2~O'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.015
_refine_diff_density_min         -1.707
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.036
_refine_ls_hydrogen_treatment
'H atoms calculated riding on adjacent carbon atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         2924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.036
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_obs          .043
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0709P)^2^+4.94P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.112
_refine_ls_wR_factor_obs         .109
_reflns_number_observed          2901
_reflns_number_total             2925
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1485.cif
_cod_data_source_block           pdpf
_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.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

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.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0709P)^2^+4.94P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0709P)^2^+4.94P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006549