Three Pt^II^ catecholate and 1,2-dithiocatecholate complexes
Lesley, M.J. Gerald; Clegg, William; Marder, Todd B.; Norman, Nicholas C.; Orpen, A. Guy; Scott, Andrew J.; Starbuck, Jonathan; Acta Crystallographica Section C 55 (1999) 1272–1275; doi:10.1107/S0108270199005715

data_2008802
_publ_section_title
;
 Three Pt^II^ catecholate and 1,2-dithiocatecholate complexes
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1272
_journal_page_last               1275
_journal_paper_doi               10.1107/S0108270199005715
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Pt(C6 H4 O2 )(C18 H33 P)2 ] ,0.5C6 H14 '
_chemical_formula_moiety         'C42 H70 O2 P2 Pt, 0.5(C6 H14)'
_chemical_formula_sum            'C45 H77 O2 P2 Pt'
_chemical_formula_weight         907.10
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.952(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.338(2)
_cell_length_b                   16.142(3)
_cell_length_c                   26.162(4)
_cell_measurement_reflns_used    178
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      1.48
_cell_volume                     4355.4(13)
_computing_cell_refinement       'SAINT (Siemens, 1995b)'
_computing_data_collection       'SMART (Siemens, 1995b)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1995a)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.1022
_diffrn_reflns_av_sigmaI/netI    0.1236
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22033
_diffrn_reflns_theta_max         24.75
_diffrn_reflns_theta_min         1.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.329
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.688
_refine_ls_extinction_coef       0.00031(4)
_refine_ls_extinction_method     'SHELXTL (Siemens, 1995a)'
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7398
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_obs          0.0558
_refine_ls_shift/esd_max         0.026
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0221P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0920
_refine_ls_wR_factor_obs         0.0767
_reflns_number_observed          4705
_reflns_number_total             7428
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ln1077.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0221P)^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^)+(0.0221P)^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_cell_volume        4355.7(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008802
_cod_database_fobs_code          2008802