A revision of the structure of (bipyridyl-<i>N</i>,<i>N</i>')-dicyanoplatinum(II)
Connick, W. B.; Henling, L. M.; Marsh, R. E.; Acta Crystallographica Section B 52 (1996) 817–822; doi:10.1107/S0108768196002674

data_2101602
_publ_section_title
;
 A revision of the structure of
 (bipyridyl-<i>N</i>,<i>N</i>')-dicyanoplatinum(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              817
_journal_page_last               822
_journal_paper_doi               10.1107/S0108768196002674
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C12 H8 N4 Pt'
_chemical_formula_weight         403.30
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_type_scat_source           'Cromer (1974) and Cromer & Waber (1974)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.142(5)
_cell_length_b                   9.361(2)
_cell_length_c                   6.6590(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      13
_cell_measurement_theta_min      11
_cell_volume                     1130.9(4)
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement
' CRYM Crystallographic Computing System (Duchamp, 1964)'
_computing_structure_solution
'CRYM Crystallographic Computing System (Duchamp, 1964)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2721
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        'within counting statistics'
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    12.4
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    2.369
_exptl_crystal_description       'rectangular needle'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.9
_refine_diff_density_min         -2.9
_refine_ls_extinction_coef       0.18(2)E-6
_refine_ls_extinction_method     'secondary (Larson, 1967)'
_refine_ls_goodness_of_fit_obs   1.56
_refine_ls_hydrogen_treatment    calc
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1363
_refine_ls_R_factor_obs          0.0453
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.072
_reflns_number_observed          1096
_reflns_number_total             1364
_reflns_observed_criterion       F~o~^2^>3\s(F~o~^2^)
_cod_data_source_file            bk0031.cif
_cod_data_source_block           bk0031a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(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~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C12 H8 N4 Pt1'
_cod_database_code               2101602