Dicyano(2,9-dimethyl-1,10-phenanthroline-<i>N</i>,<i>N</i>')(η^2^-ethene)platinum(II)
Tuzi, A.; Panunzi, B.; Acta Crystallographica Section C 52 (1996) 2745–2747; doi:10.1107/S0108270196009651

data_2005596
_publ_contact_author
;
    prof. Angela Tuzi
    Dipartimento di Chimica
    Universit\'a di Napoli "Federico II"
    Via Mezzocannone 4
    80134 Napoli
    Italy
;
_publ_section_title
Dicyano(2,9-dimethyl-1,10-phenanthroline-<i>N</i>,<i>N</i>')(\h^2^-ethene)platinum(II)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2745
_journal_page_last               2747
_journal_paper_doi               10.1107/S0108270196009651
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pt (C N)2 (C2 H4) (C14 H12 N2)]'
_chemical_formula_moiety         'C18 H16 N4 Pt1'
_chemical_formula_sum            'C18 H16 N4 Pt'
_chemical_formula_weight         483.45
_chemical_name_systematic
;
Pt(2,9-dimethyl-1,10-phenantroline)(CN)~2~(ethylene)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           'by hand from output files of SDP package'
_cell_angle_alpha                90.
_cell_angle_beta                 109.70(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.265(3)
_cell_length_b                   11.115(2)
_cell_length_c                   10.178(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      11.21
_cell_measurement_theta_min      9.52
_cell_volume                     1625.8(5)
_computing_cell_refinement       'SDP (Enraf-Nonius, 1985)'
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1988)'
_computing_data_reduction        SDP
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  SDP
_computing_structure_solution
'Patterson function of MULTAN11/82 (Main et al., 1982)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1791
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    8.72
_exptl_absorpt_correction_T_max  0.320
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type   'refdelf DIFABS(Walker & Stuart 1983)'
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_meas      1.87
_exptl_crystal_density_method    'flotation in aqueous K~2~HgI~4~ solution'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.24
_refine_diff_density_min         0.22
_refine_ls_extinction_coef       '2.3219 x 10^-7^'
_refine_ls_extinction_method     'Stout & Jensen (1989)'
_refine_ls_goodness_of_fit_obs   1.093
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1458
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_obs          0.019
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/[\s^2^(F~o~^2^)+ (0.04F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.028
_reflns_number_observed          1462
_reflns_number_total             1606
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            cf1071.cif
_cod_data_source_block           pan
_cod_depositor_comments
;
 Changing the space group from '-P 2yc' to '-C 2yc' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-28

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
4F~o~^2^/[\s^2^(F~o~^2^)+ (0.04F~o~^2^)^2^]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^)+ (0.04F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1626(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C18 H16 N4 Pt1'
_cod_database_code               2005596