Dichloridobis(2-methoxydibenzo[<i>c</i>,<i>e</i>][1,2]oxaphosphorine-κ<i>P</i>)platinum(II) trichloromethane solvate
Holczbauer, Tamás; Keglevich, György; Kerényi, Andrea; Czugler, Mátyás; Acta Crystallographica Section E 65 (2009) m347–m348; doi:10.1107/S1600536809006643

data_2221028
_publ_section_title
;Dichloridobis(2-methoxydibenzo[<i>c</i>,<i>e</i>][1,2]oxaphosphorine-\k<i>P</i>)platinum(II)
 trichloromethane solvate
;
_journal_coeditor_code           CI2765
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m347
_journal_page_last               m348
_journal_paper_doi               10.1107/S1600536809006643
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pt Cl2 (C13 H11 O2 P)2], C H Cl3'
_chemical_formula_moiety         'C26 H20 Cl2 O4 P2 Pt, C H Cl3'
_chemical_formula_sum            'C27 H23 Cl5 O4 P2 Pt'
_chemical_formula_weight         845.73
_chemical_name_systematic
;Dichloridobis(2-methoxydibenzo[c,e][1,2]oxaphosphorine-\k<i>P</i>)platinum(II)
trichloromethane
 solvate
;
_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                62.402(11)
_cell_angle_beta                 83.128(12)
_cell_angle_gamma                67.456(11)
_cell_formula_units_Z            2
_cell_length_a                   10.186(3)
_cell_length_b                   13.020(5)
_cell_length_c                   13.510(5)
_cell_measurement_reflns_used    40740
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.66
_cell_measurement_theta_min      3.05
_cell_volume                     1462.8(9)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1136
_diffrn_reflns_av_sigmaI/netI    0.0699
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36911
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.396
_exptl_absorpt_correction_T_max  0.4983
_exptl_absorpt_correction_T_min  0.2215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.66
_refine_diff_density_min         -2.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5339
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+24.9249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                4822
_reflns_number_total             5339
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2765.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:

'_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_database_code               2221028
_cod_database_fobs_code          2221028