<i>cis</i>-Ammine(benzoylhydrazine-<i>N</i>)dichloroplatinum(II)
Macíček, Josef; Dodoff, Nicolay; Spassovska, Nadejda; Acta Crystallographica Section C 50 (1994) 1214–1217; doi:10.1107/S0108270194001757

data_2009979
_publ_contact_author
;
     Dr Josef Macicek
     Bulgarian Academy of Sciences
     Institute of Applied Mineralogy
     Rakovski str. 92
     1000 Sofia
     BULGARIA
;
_publ_section_title
;
 <i>cis</i>-Ammine(benzoylhydrazine-<i>N</i>)dichloroplatinum(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1214
_journal_page_last               1217
_journal_paper_doi               10.1107/S0108270194001757
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     'Pt (N H3) (C7 H8 O N2) Cl2'
_chemical_formula_sum            'C7 H11 Cl2 N3 O Pt'
_chemical_formula_weight         419.18
_chemical_name_systematic
cis-Ammine(benzoylhydrazine-N)dichloroplatinum(II)
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           'SDP/PDP User's Guide (Enraf-Nonius, 1985)'
_audit_creation_method
'from SDP files using KAPPA (Macicek, 1992. Unpublished)'
_cell_angle_alpha                90
_cell_angle_beta                 103.090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.132(2)
_cell_length_b                   9.433(3)
_cell_length_c                   9.414(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292
_cell_measurement_theta_max      20.84
_cell_measurement_theta_min      20.13
_cell_volume                     1135.8(5)
_computing_data_collection       'CAD-4 Manual (Enraf-Nonius, 1988)'
_computing_data_reduction        'SDP/PDP User's Guide (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'KAPPA (Mac\'i\<cek, 1992)'
_computing_structure_refinement  'SDP/PDP User's Guide (Enraf-Nonius, 1985)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w scans [\Dw = (0.80 + 0.40tan\q)\%]'
_diffrn_radiation_monochromator  'graphite (perpendicular mode)'
_diffrn_radiation_source         '2 kW fine-focus Philips tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5545
_diffrn_reflns_reduction_process
'F~obs~ = ( I~raw~/LP )^1/2^, where LP = Lorentz-polarization correction'
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        -3.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.93
_exptl_crystal_colour            'yellow transparent'
_exptl_crystal_density_diffrn    2.451
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.62
_refine_diff_density_min         -2.14
_refine_ls_goodness_of_fit_all   5.066
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    33
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3093
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.174
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.51
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + (0.010F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.188
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          3093
_reflns_number_total             5323
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            mu1101.cif
_cod_data_source_block           LRSA0154
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + (0.010F)^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^(F) +
(0.010F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1135.8(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2009979