(1,1'-Dimethyl-2,2'-biimidazole-<i>N</i>^3^,<i>N</i>^3'^)diiodoplatinum(II)
Casas, Jose S.; Castiñeiras, Alfonso; Parajó, Yolanda; Sordo, José; Varela, José M.; Acta Crystallographica Section C 54 (1998) 1777–1779; doi:10.1107/S0108270198009950

data_2007942
_publ_section_title
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 (1,1'-Dimethyl-2,2'-biimidazole-<i>N</i>^3^,<i>N</i>^3'^)diiodoplatinum(II)
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1777
_journal_page_last               1779
_journal_paper_doi               10.1107/S0108270198009950
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Pt I2 (C8 H10 N4)]'
_chemical_formula_moiety         'C8 H10 I2 N4 Pt'
_chemical_formula_sum            'C8 H10 I2 N4 Pt'
_chemical_formula_weight         611.09
_chemical_name_systematic
;
 ?
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.342(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4414(5)
_cell_length_b                   7.7207(5)
_cell_length_c                   19.4120(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.18
_cell_measurement_theta_min      9.00
_cell_volume                     1265.13(16)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1997a)'
_computing_molecular_graphics
'PLATON (Spek, 1997b) and SCHAKAL92 (Keller 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Enraf-Nonius MACH3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2740
_diffrn_reflns_theta_full        26.29
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.95
_exptl_absorpt_correction_T_max  0.203
_exptl_absorpt_correction_T_min  0.113
_exptl_absorpt_correction_type   '\y scan (Spek, 1997b)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.76
_refine_ls_extinction_coef       0.00223(9)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    isotropically
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0363P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                1859
_reflns_number_total             2562
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1137.cif
_cod_data_source_block           97yp01
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0363P)^2^] 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^)+(0.0363P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007942