ortho-Metallated triphenylphosphine chalcogenide complexes of platinum and palladium: synthesis and catalytic activity.
Privér, Steven H; Bennett, Martin A.; Willis, Anthony C.; Pottabathula, Srinivas; Lakshmi Kantam, M.; Bhargava, Suresh K.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12000–12012; doi:10.1039/c4dt01236d

data_7031409
_publ_section_title
;
 ortho-Metallated triphenylphosphine chalcogenide complexes of platinum
 and palladium: synthesis and catalytic activity.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12000
_journal_page_last               12012
_journal_paper_doi               10.1039/c4dt01236d
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        ' from RMIT University'
_chemical_formula_moiety         'C54 H42 Cl3  P3 Pd3 S3, C H4 O'
_chemical_formula_sum            'C55 H46 Cl3 O P3 Pd3 S3'
_chemical_formula_weight         1335.59
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-12-09
_audit_creation_method           CRYSTALS_ver_12.87
_audit_update_record
;
2009-12-14 - Report on C55 H42 Cl3 O P3 Pd3 S3 
             by   Anthony C. Willis
             for  Steven Priver and Martin Bennett

2009-12-14 - passes checkcif tests with minor warnings  
;
_cell_angle_alpha                90
_cell_angle_beta                 98.3879(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.7141(2)
_cell_length_b                   11.2461(1)
_cell_length_c                   24.1286(2)
_cell_measurement_reflns_used    183720
_cell_measurement_temperature    200
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     5292.25(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            122273
_diffrn_reflns_theta_full        30.046
_diffrn_reflns_theta_max         30.046
_diffrn_reflns_theta_min         2.601
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.50
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         15457
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.0481808
_refine_ls_shift/su_mean         0.8881751
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 8.39P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0767
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0767
_reflns_limit_h_max              27
_reflns_limit_h_min              -27
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                13010
_reflns_number_total             15457
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.12
_oxford_diffrn_Wilson_scale      26.54
_oxford_refine_ls_r_factor_ref   0.0416
_oxford_refine_ls_scale          0.20131(5)
_oxford_reflns_number_all        15457
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title '12080836 ben0913'
_cod_data_source_file            c4dt01236d2.cif
_cod_data_source_block           complex12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031403--7031415.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7031409