Heteropolytopic phosphanylarylthiolato ligands: formation of cis isomers of nickel(ii), palladium(ii) and platinum(ii) complexes with 1-P(Biph)-2-SHC(6)H(4) (Biph = 1,1'-biphenyl-2,2'-diyl).
Hildebrand, Alexandra; Sárosi, Imola; Lönnecke, Peter; Silaghi-Dumitrescu, Luminiţa; Sárosi, Menyhárt B; Silaghi-Dumitrescu, Ioan; Hey-Hawkins, Evamarie; Dalton transactions (Cambridge, England : 2003) 41 (2012) 7729–7736; doi:10.1039/c2dt00006g

data_7019189
_publ_section_title
;
 Heteropolytopic phosphanylarylthiolato ligands: formation of cis isomers
 of nickel(ii), palladium(ii) and platinum(ii) complexes with
 1-P(Biph)-2-SHC(6)H(4) (Biph = 1,1'-biphenyl-2,2'-diyl).
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7729
_journal_page_last               7736
_journal_paper_doi               10.1039/c2dt00006g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C37 H26 Cl2 P2 Pd S2'
_chemical_formula_weight         773.94
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.827(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7556(10)
_cell_length_b                   18.8379(16)
_cell_length_c                   14.0750(10)
_cell_measurement_reflns_used    7997
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      3.1
_cell_volume                     3361.6(5)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE IPDS software, STOE X-RED'
_computing_molecular_graphics    'ORTEP3 for Windows (L. J. Farrugia, 1997)'
_computing_publication_material  'WINGX (L.J. Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      208(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Stoe IPDS area detector'
_diffrn_measurement_method       '\f scans'
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33423
_diffrn_reflns_theta_full        30.27
_diffrn_reflns_theta_max         30.27
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.7828
_exptl_absorpt_correction_T_min  0.6897
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4858
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                4055
_reflns_number_total             4858
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt00006g.txt
_cod_data_source_block           s024_fin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3361.6(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7019189