[<i>N</i>,<i>N</i>'-Bis(salicylidene)ethylenediaminato-<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>']platinum(II)
Sawodny, Wolfgang; Thewalt, Ulf; Potthoff, Edith; Ohl, Reinhard; Acta Crystallographica Section C 55 (1999) 2060–2061; doi:10.1107/S0108270199010690

data_2009274
_publ_section_title
'[<i>N</i>,<i>N</i>'-Bis(salicylidene)ethylenediaminato-<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>']platinum(II)'
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2060
_journal_page_last               2061
_journal_paper_doi               10.1107/S0108270199010690
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Pt (C16 H14 N2 O2)]'
_chemical_formula_moiety         'C16 H14 N2 O2 Pt'
_chemical_formula_sum            'C16 H14 N2 O2 Pt'
_chemical_formula_weight         461.39
_chemical_name_common            Pt-salen
_chemical_name_systematic        ' N,N'-Ethylene-bis-salicylaldimine-Platin(II)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'SHELXL-97 and manual editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.66(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.788(2)
_cell_length_b                   7.3827(12)
_cell_length_c                   14.0672(17)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.4
_cell_measurement_theta_min      15.1
_cell_volume                     1378.8(4)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1994a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1994b)'
_computing_molecular_graphics
'PLATON (Spek, 1998) and ORTEP-3 (Johnson & Burnett, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Philips PW 1100 - Stoe-modified'
_diffrn_measurement_method       \omega-2\theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4850
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.182
_exptl_absorpt_correction_T_max  0.217
_exptl_absorpt_correction_T_min  0.048
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1994b)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'fragment cut from a larger crystal'
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         '1.570 [0.89 \%A from Pt]'
_refine_diff_density_min         '-2.026 [0.93 \%A from Pt]'
_refine_ls_extinction_coef       0.0071(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0415P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                2195
_reflns_number_total             2425
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gs1038.cif
_cod_data_source_block           1meva
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0415P)^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^)+(0.0415P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009274
_cod_database_fobs_code          2009274