Two-Dimensional Stacking of Dichloro(dipyridophenazine)platinum(II)
Kato, Masako; Kosuge, Chizuko; Yano, Shigenobu; Kimura, Masaru; Acta Crystallographica Section C 54 (1998) 621–623; doi:10.1107/S0108270197018052

data_2007291
_publ_section_title
;
 Two-Dimensional Stacking of Dichloro(dipyridophenazine)platinum(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              621
_journal_page_last               623
_journal_paper_doi               10.1107/S0108270197018052
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Pt Cl2 (C18 H10 N4)]'
_chemical_formula_moiety         'C18 H10 Cl2 N4 Pt '
_chemical_formula_structural     '(Pt Cl2 (C18 H10 N4))'
_chemical_formula_sum            'C18 H10 Cl2 N4 Pt'
_chemical_formula_weight         548.30
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 128.472(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.357(4)
_cell_length_b                   7.096(6)
_cell_length_c                   20.201(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      13.8
_cell_volume                     3295(3)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control Software'
_computing_data_collection
'Rigaku/AFC Diffractometer Control Software (Rigaku Corporation, 1995)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL90 (Gilmore, 1990)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4170
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.850
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_density_meas      2.205
_exptl_crystal_density_method    'flotation in dibromomethane--benzene'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2064.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.92
_refine_diff_density_min         -2.48
_refine_ls_extinction_coef       0.00026(4)
_refine_ls_extinction_method
'Zachariasen (1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_all   1.176
_refine_ls_goodness_of_fit_obs   1.176
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3782
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.076
_refine_ls_R_factor_obs          .076
_refine_ls_shift/esd_max         0.0008
_refine_ls_shift/esd_mean        0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0009|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.103
_refine_ls_wR_factor_obs         .103
_reflns_number_observed          3782
_reflns_number_total             4088
_reflns_observed_criterion       I>0
_cod_data_source_file            ta1194.cif
_cod_data_source_block           '[PtCl2dppz]'
_cod_depositor_comments
;

    Adding symmetry operators
        -x+1/2,-y+1/2,-z
        -x+1/2,y+1/2,-z+1/2
        x+1/2,-y+1/2,z+1/2
        x+1/2,y+1/2,z
    to the list given in _symmetry_equiv_pos_as_xyz, because:

    a) Updated list of symmetry operators forms a full group of symmetry
       operators of spacegroup 'C 1 2/c 1';

    b) Large crystal voids (up to 4.3 angstroms in diameter), which are
       found in the structure of previous revisions, have disappeared.

    Andrius Merkys
    2014-07-01

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0009|F~o~|^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~o~) + 0.0009|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3294(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C18 H10 Cl2 N4 Pt '
_cod_database_code               2007291