New dinuclear platinum(I) complex obtained from thermal degradation of platinum(>0>)‒triphenylphosphine complexes
Bennett, Martin A.; Berry, David E.; Dirnberger, Thomas; Hockless, David C. R.; Wenger, Eric; Journal of the Chemical Society, Dalton Transactions  (1998) 2367–; doi:10.1039/a802586j

data_7028184
_publ_section_title
;
 New dinuclear platinum(I) complex obtained from thermal degradation of
 platinum(&gt;0&gt;)--triphenylphosphine complexes
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2367
_journal_paper_doi               10.1039/a802586j
_journal_year                    1998
_chemical_formula_moiety         'C66 H54 P4 PT2'
_chemical_formula_sum            'C66 H54 P4 Pt2'
_chemical_formula_weight         1361.23
_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_date             98-04-28
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 97.930(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   14.3450(10)
_cell_length_b                   22.311(3)
_cell_length_c                   17.459(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      44.50
_cell_measurement_theta_min      35.21
_cell_volume                     5534.3(13)
_computing_cell_refinement
;
MSC/AFC diffractometer control software (Molecular Structure Corporation, 1992)
;
_computing_data_collection
;
MSC/AFC diffractometer control software (Molecular Structure Corporation, 1992)
;
_computing_data_reduction
;
xtal_DIFDAT_SORTRF_ADDREF  (Hall and Stewart, 1990)
;
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution
;
 SIR92 (Altomare et al, 1993), DIRDIF94 (Beurskens et al, 1994)
;
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC6R'
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_detector       scintillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Cu
_diffrn_radiation_type           xray_tube
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .074
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8796
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         60.07
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0.125
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    108.34
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            needle
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       plate
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.627
_refine_diff_density_min         -1.794
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.403
_refine_ls_goodness_of_fit_obs   1.492
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6022
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          .087
_refine_ls_R_factor_obs          .066
_refine_ls_shift/esd_max         0.043
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'calc, w=1/(\s^2^(F) + 0.016F^2^)'
_refine_ls_wR_factor_all         .114
_refine_ls_wR_factor_obs         .104
_reflns_d_resolution_high        .89
_reflns_d_resolution_low         14.208
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -19
_reflns_number_observed          6022
_reflns_number_total             8796
_reflns_observed_criterion       'refl observed if Inet > 3\s(Inet)'
_cod_data_source_file            j802586sup1.cif
_cod_data_source_block           exw28
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'C66 H54 P5 T2' to 'C66 H54 P4 Pt2'.

 Antanas Vaitkus,
 2017-01-09

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-09

 Marking atoms "C64", "C65", "C66" and "C64'", "C65'", "C66'" as
 belonging to disorder group 1 and 2 respectively with the occupancies
 of 0.5 after consulting the original publication.

 Antanas Vaitkus,
 2017-01-09

 Adding the _atom_site_type_symbol data item and changing the
 values of _atom_type_symbol data item to match them.

 Antanas Vaitkus,
 2017-01-09

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'psi scan' changed to
'psi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      p_1_21/c_1
_cod_original_formula_sum        'C66 H54 P4 PT2'
_cod_database_code               7028184
_diffrn_reflns_obs_criterion     'refl observed if Inet > 3\s(Inet)'