#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/16/2001616.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001616
loop_
_publ_author_name
'Sommerer, S. O.'
'Abboud, K. A.'
_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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Pt .0 .0 .5 .0290(10) Pt
Cl(1) .3086(2) -.0481(3) .5105(2) .095(2) Cl
O(1) .1383(3) -.1683(5) .5073(3) .043(2) O
O(2) .1620(3) -.2587(4) .3681(3) .047(2) O
N(1) -.0457(3) -.1412(4) .4464(4) .033(2) N
N(2) .0765(3) .0118(5) .3857(3) .030(2) N
C(1) -.1346(5) -.1632(7) .4434(5) .038(3) C
C(2) -.1669(5) -.2580(7) .4056(5) .048(3) C
C(3) -.1089(6) -.3315(7) .3699(6) .053(4) C
C(4) -.0171(6) -.3085(6) .3729(5) .046(4) C
C(5) .0129(4) -.2139(5) .4103(4) .033(3) C
C(6) .1120(4) -.1816(6) .4126(5) .035(3) C
C(7) .1215(4) -.0759(6) .3565(4) .033(3) C
C(8) .1769(5) -.0680(7) .2816(5) .039(3) C
C(9) .1834(5) .0276(6) .2336(5) .043(3) C
C(10) .1356(5) .1156(7) .2623(5) .046(3) C
C(11) .0818(5) .1045(6) .3384(5) .039(3) C
O(W1) .4124(5) -.1157(9) .3436(7) .116(6) O
O(W2) .3761(3) .1125(4) .6347(3) .043(2) O
HO1 .174(5) -.305(6) .418(5) ? H
HO2 .192(5) -.136(6) .516(5) ? H
HC1 -.176(5) -.109(6) .465(5) ? H
HC2 -.233(4) -.277(6) .412(5) ? H
HC3 -.130(5) -.385(6) .351(5) ? H
HC4 .022(5) -.362(6) .352(5) ? H
HC8 .194(5) -.122(6) .268(5) ? H
HC9 .235(4) .023(5) .178(4) ? H
HC10 .132(4) .183(6) .235(5) ? H
HC11 .035(5) .162(6) .337(5) ? H
HW11 .454(6) -.164(7) .357(6) ? H
HW12 .468(5) -.074(7) .334(5) ? H
HW21 .415(9) .155(7) .653(6) ? H
HW22 .389(5) .053(6) .582(6) ? H
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N(1) Pt N(1)a 179.9 yes
N(1) Pt N(2) 87.3(2) yes
N(1) Pt N(2)a 92.7(2) yes
N(1)a Pt N(2) 92.7(2) yes
N(1)a Pt N(2)a 87.3(2) yes
N(2) Pt N(2)a 180.0 yes
Pt N(1) C(1) 120.4(5) yes
Pt N(1) C(5) 120.0(4) yes
C(1) N(1) C(5) 119.6(6) yes
Pt N(2) C(7) 119.2(5) yes
Pt N(2) C(11) 120.7(5) yes
C(7) N(2) C(11) 120.0(5) yes
N(1) C(1) C(2) 121.1(7) yes
C(1) C(2) C(3) 119.9(7) yes
C(2) C(3) C(4) 119.0(7) yes
C(3) C(4) C(5) 119.8(7) yes
N(1) C(5) C(4) 120.6(6) yes
N(1) C(5) C(6) 116.7(6) yes
C(4) C(5) C(6) 122.7(6) yes
O(1) C(6) O(2) 112.7(5) yes
O(1) C(6) C(5) 106.9(5) yes
O(1) C(6) C(7) 111.6(5) yes
O(2) C(6) C(5) 110.2(5) yes
O(2) C(6) C(7) 106.9(5) yes
C(5) C(6) C(7) 108.5(5) yes
N(2) C(7) C(6) 118.0(6) yes
N(2) C(7) C(8) 119.9(7) yes
C(6) C(7) C(8) 122.0(6) yes
C(7) C(8) C(9) 120.1(7) yes
C(8) C(9) C(10) 119.5(6) yes
C(9) C(10) C(11) 118.5(7) yes
N(2) C(11) C(10) 121.9(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt N(1) 2.023(5) yes
Pt N(1)a 2.023(5) yes
Pt N(2) 2.026(5) yes
Pt N(2)a 2.026(5) yes
O(1) C(6) 1.400(8) yes
O(2) C(6) 1.382(8) yes
N(1) C(1) 1.356(9) yes
N(1) C(5) 1.372(8) yes
N(2) C(7) 1.354(9) yes
N(2) C(11) 1.338(10) yes
C(1) C(2) 1.375(11) yes
C(2) C(3) 1.370(13) yes
C(3) C(4) 1.401(13) yes
C(4) C(5) 1.360(10) yes
C(5) C(6) 1.534(9) yes
C(6) C(7) 1.546(10) yes
C(7) C(8) 1.375(10) yes
C(8) C(9) 1.376(11) yes
C(9) C(10) 1.376(12) yes
C(10) C(11) 1.377(10) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053883
