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_4323750
_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 H28 Cl2 N4 O4 Pt'
_chemical_formula_moiety         '(C12 H28 N4 O4 Pt 2+), (Cl 1-)2'
_chemical_formula_structural     ' [Pt (C3 H7 N O)4] (Cl)2'
_chemical_formula_sum            'C12 H28 Cl2 N4 O4 Pt'
_chemical_formula_weight         558.37
_chemical_name_common
'Tetrakis(2-propanone oxime)platinum(II) bischloride'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.922(2)
_cell_length_b                   12.205(2)
_cell_length_c                   17.241(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2053.9(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_monochromator  'Nb filter'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4150
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        .5
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.112
_exptl_absorpt_correction_T_max  .334
_exptl_absorpt_correction_T_min  .219
_exptl_absorpt_correction_type   empiric
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .16
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.00140(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.085
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         2412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_obs          0.0147
_refine_ls_shift/esd_max         0.199
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+1.2760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0369
_refine_ls_wR_factor_obs         0.0369
_reflns_number_observed          2412
_reflns_number_total             2568
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970501u_3.cif
_cod_data_source_block           mad08
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+1.2760P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0208P)^2^+1.2760P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2053.9(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4323750