Hydrogen-Bonding Patterns in Oxime/Oximato Platinum(II) Species Providing the Formation of One-Dimensional Chains, Two-Dimensional Networks, and Cages
Vadim Yu. Kukushkin; Takanori Nishioka; David Tudela; Kiyoshi Isobe; Isamu Kinoshita; Inorganic Chemistry 36 (1997) 6157–6165; doi:10.1021/ic970501u

data_4323749
_publ_section_title
;
 Hydrogen-Bonding Patterns in Oxime/Oximato Platinum(II) Species Providing
 the Formation of One-Dimensional Chains, Two-Dimensional Networks, and
 Cages
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6157
_journal_page_last               6165
_journal_paper_doi               10.1021/ic970501u
_journal_volume                  36
_journal_year                    1997
_chemical_formula_analytical     'C12 H30 N4 O6 Pt '
_chemical_formula_moiety         '[C12 H26 N4 O4 Pt] 2(H2 O)'
_chemical_formula_structural     ' [Pt (C3 H6 N O )2 (C3 H7 N O )2] (H2 O)2'
_chemical_formula_sum            'C12 H30 N4 O6 Pt'
_chemical_formula_weight         521.48
_chemical_name_common
'Bis(2-propanoneoximato)bis(2-propanone oxime)platinum(II) bishydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Wed Sep 18 14:03:37 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 108.86(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.458(2)
_cell_length_b                   13.298(2)
_cell_length_c                   10.100(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     947.9(4)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    ORTEP
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01324
_diffrn_orient_matrix_UB_12      0.07400
_diffrn_orient_matrix_UB_13      -0.01181
_diffrn_orient_matrix_UB_21      0.02247
_diffrn_orient_matrix_UB_22      0.01017
_diffrn_orient_matrix_UB_23      0.10220
_diffrn_orient_matrix_UB_31      0.13926
_diffrn_orient_matrix_UB_32      -0.00868
_diffrn_orient_matrix_UB_33      0.01904
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.90
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3092
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        -2.73
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.403
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             512.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.39
_refine_diff_density_min         -1.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.135
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1725
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0259
_refine_ls_shift/esd_max         0.0040
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0373
_reflns_number_observed          1725
_reflns_number_total             2897
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ic970501u_2.cif
_cod_data_source_block           Pt-oxime_complex2
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00063|Fo|^2^]' 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^(Fo) + 0.00063|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        947.9(3)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C12 H30 N4 O6 Pt '
_cod_database_code               4323749