<i>cis</i>-Dichlorobis(diethyl 2-pyridylmethylphosphonate-κ<i>N</i>)platinum(II) hemihydrate, <i>cis</i>-[PtCl~2~(2-pmpe)~2~]·0.5H~2~O
Chęcińska, Lilianna; Małecka, Magdalena; Ochocki, Justyn; Aranowska, Katarzyna; Acta Crystallographica Section E 59 (2003) m350–m352; doi:10.1107/S160053680301002X

data_2202091
_publ_section_title
;
 <i>cis</i>-Dichlorobis(diethyl
 2-pyridylmethylphosphonate-\k<i>N</i>)platinum(II) hemihydrate,
 <i>cis</i>-[PtCl~2~(2-pmpe)~2~]&#x00B7;0.5H~2~O
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m350
_journal_page_last               m352
_journal_paper_doi               10.1107/S160053680301002X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Pt Cl2 (C10 H16 N O3 P)2], 0.5H2 O'
_chemical_formula_moiety         'C20 H32 Cl2 N2 O6 P2 Pt, H O0.50'
_chemical_formula_sum            'C20 H33 Cl2 N2 O6.5 P2 Pt'
_chemical_formula_weight         733.40
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.343(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.6017(13)
_cell_length_b                   9.5475(4)
_cell_length_c                   23.6965(16)
_cell_measurement_reflns_used    7015
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.2
_cell_measurement_theta_min      1.6
_cell_volume                     5585.7(5)
_computing_cell_refinement       CrysAlisCCD
_computing_data_collection
'CrysAlisCCD (UNIL IC and Kuma Diffraction Instruments, 2001)'
_computing_data_reduction
'CrysAlisRED (UNIL IC and Kuma Diffraction Instruments, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 1998)'
_computing_publication_material  'PARST97 (Nardelli, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM4CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'CX-Mo12x0.4-S Seifert Mo tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29455
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        None
_exptl_absorpt_coefficient_mu    5.368
_exptl_absorpt_correction_T_max  0.505
_exptl_absorpt_correction_T_min  0.063
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.334
_refine_diff_density_min         -1.540
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4909
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0429P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                3852
_reflns_number_total             4909
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6232.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 

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      'C 2/c'
_cod_original_formula_sum        'C20 H33 Cl2 N2 O6.50 P2 Pt'
_cod_database_code               2202091
_cod_database_fobs_code          2202091