Structure of di-2-pyridyl ketone-hydrate platinum(II) chloride tetrahydrate
Sommerer, S. O.; Abboud, K. A.; Acta Crystallographica Section C 49 (1993) 1152–1154; doi:10.1107/S0108270192012496

data_2001616
_publ_section_title
;
 Structure of di-2-pyridyl ketone-hydrate platinum(II) chloride
 tetrahydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1152
_journal_page_last               1154
_journal_paper_doi               10.1107/S0108270192012496
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C22 H20 N4 O4 Pt1 2+,2(Cl1 1-),4H2 O1'
_chemical_formula_sum            'C22 H28 Cl2 N4 O8 Pt'
_chemical_formula_weight         742.47
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 91.778(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9530(10)
_cell_length_b                   12.4280(10)
_cell_length_c                   14.2280(10)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    298
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     2642.8(3)
_computing_cell_refinement       SHELXTL-Plus
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction
'NRCVAX (DATRD2) (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'NRCVAX (ORTEPII)'
_computing_publication_material  'NRCVAX (TABLES/UTILITY)'
_computing_structure_refinement  'NRCVAX (LSTSQ)'
_computing_structure_solution    'NRCVAX (SOLVER)'
_diffrn_measurement_device       'Siemens P3m/V'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6365
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <0.01
_diffrn_standards_interval_count 96
_diffrn_standards_number         '4 (-202, 0-22, 71-2, 13-2)'
_exptl_absorpt_coefficient_mu    5.617
_exptl_absorpt_correction_T_max  0.353
_exptl_absorpt_correction_T_min  0.232
_exptl_absorpt_correction_type   'analytical, based on measured crystal faces'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_meas      1.86
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'Cubic block'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.78
_refine_ls_goodness_of_fit_obs   1.37
_refine_ls_hydrogen_treatment
'refxyz, located via difference map; U~iso~ set at 0.049'
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2175
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.318
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          2175
_reflns_number_total             3070
_reflns_observed_criterion       I~net~>2.5\s(I~net~)
_cod_data_source_file            st1033.cif
_cod_data_source_block           st1033_structure_1_of_1
_cod_depositor_comments
;

  Adding _atom_site_type_symbol tag to prevent confusion between Ho and
  H atoms.

  Andrius Merkys
  2013-10-22

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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        2643.02
_cod_original_formula_sum        'C22 H28 Cl2 N4 O8 Pt1'
_cod_database_code               2001616