[Pt(PMe~3~)~2~(dppm)]Cl~2~.2H~2~O [dppm = Bis(diphenylphosphino)methane]
Chiffey, A. F.; Evans, J.; Levason, W.; Reid, G.; Acta Crystallographica Section C 52 (1996) 799–801; doi:10.1107/S0108270195014570

data_2004783
_publ_section_title
;
 [Pt(PMe~3~)~2~(dppm)]Cl~2~.2H~2~O [dppm =
 Bis(diphenylphosphino)methane]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              799
_journal_page_last               801
_journal_paper_doi               10.1107/S0108270195014570
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '[Pt(PMe~3~)~2~(dppm)]Cl~2~, 2H~2~O'
_chemical_formula_sum            'C31 H44 Cl2 O2 P4 Pt'
_chemical_formula_weight         838.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 102.76(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.670(10)
_cell_length_b                   15.730(10)
_cell_length_c                   17.471(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      19.0
_cell_measurement_theta_min      12.7
_cell_volume                     3396(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      423.2
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  '0.159 (based on F^2^)'
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3271
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        -0.42
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.487
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_type   'refined from \DF (Walker & Stuart, 1983)'
_exptl_absorpt_process_details   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.66
_refine_diff_density_min         -2.65
_refine_ls_abs_structure_Flack   0.028(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   4.07
_refine_ls_goodness_of_fit_obs   4.28
_refine_ls_hydrogen_treatment
'H-atom parameters xyz calculated; U(H) = U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.097
_refine_ls_R_factor_obs          0.071
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.083
_refine_ls_wR_factor_obs         0.080
_reflns_number_observed          2647
_reflns_number_total             3117
_reflns_observed_criterion       '[I>3\s(I)]'
_cod_data_source_file            mu1219.cif
_cod_data_source_block           afcpt
_cod_depositor_comments
;
 Updating the space group operation list after consulting the original
 publication.

 The following duplicate operations were removed:
    '   +x,   +y,   +z'
    '   +x,   -y,1/2+z'

 The following operations were added:
    x+1/2,y+1/2,z
    x+1/2,-y+1/2,z+1/2

 Antanas Vaitkus,
 2018-06-14

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3397(4)
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C31 H44 Cl2 O2 P4 Pt1'
_cod_database_code               2004783