<i>cis</i>-(Carbonato-κ^2^<i>O</i>,<i>O</i>')bis(triphenylphosphine-κ<i>P</i>)platinum(II)‒benzene‒dichloromethane mixed solvate (2/1/1)
Akella Sivaramakrishna; Hong Su; John R. Moss; Acta Crystallographica Section E 63 (2007) m3097–m3097; doi:10.1107/S1600536807058709

data_2216338
_publ_section_title
;<i>cis</i>-(Carbonato-\k^2^<i>O</i>,<i>O</i>')bis(triphenylphosphine-\k<i>P</i>)platinum(II)--benzene--dichloromethane
 mixed solvate (2/1/1)
;
_journal_coeditor_code           BX2113
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3097
_journal_page_last               m3097
_journal_paper_doi               10.1107/S1600536807058709
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Pt (C O3) (C18 H15 P)2], 0.5C6 H6, 0.5C H2 Cl2'
_chemical_formula_moiety         'C37 H30 Cl O3 P2 Pt, 0.5 C6H6, 0.5 CH2CL2'
_chemical_formula_sum            'C40.5 H34 Cl O3 P2 Pt'
_chemical_formula_weight         861.16
_chemical_melting_point          462.1(10)
_chemical_name_systematic
;
cis-(Carbonato-\k^2^O,O')bis(triphenylphosphine-\kP)platinum(II)--benzene--
dichloromethane (2/1/1)
;
_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                85.5760(10)
_cell_angle_beta                 71.7570(10)
_cell_angle_gamma                70.9560(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4676(2)
_cell_length_b                   12.2005(3)
_cell_length_c                   15.2380(4)
_cell_measurement_reflns_used    37316
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      3.14
_cell_volume                     1746.40(7)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       '1.2\% \f scans and \w scans'
_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  0.0922
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37316
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    4.224
_exptl_absorpt_correction_T_max  0.8492
_exptl_absorpt_correction_T_min  0.6774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.329
_refine_diff_density_min         -1.452
_refine_ls_extinction_coef       0.00138(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6847
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0097P)^2^+1.8518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                5512
_reflns_number_total             6847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bx2113.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:

'_chemical_melting_point' value '188-190\%C' was changed to
'462.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '188-190\%C' was changed to
'462.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was
estimated.

'_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_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C40.50 H34 Cl O3 P2 Pt'
_cod_database_code               2216338
_cod_database_fobs_code          2216338