A study of M-X-BR(3) (M = Pt, Pd or Rh; X = Cl or I) interactions in square planar ambiphilic ligand complexes: structural, spectroscopic, electrochemical and computational comparisons with borane-free analogues.
Emslie, David J. H.; Cowie, Bradley E.; Oakley, Simon R.; Huk, Natalie L.; Jenkins, Hilary A.; Harrington, Laura E.; Britten, James F.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 3523–3535; doi:10.1039/c2dt11991a

data_7018451
_publ_section_title
;
 A study of M-X-BR(3) (M = Pt, Pd or Rh; X = Cl or I) interactions in
 square planar ambiphilic ligand complexes: structural, spectroscopic,
 electrochemical and computational comparisons with borane-free analogues.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3523
_journal_page_last               3535
_journal_paper_doi               10.1039/c2dt11991a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C47 H48 B Cl2 P Pt S, 2(C H2 Cl2)'
_chemical_formula_sum            'C49 H52 B Cl6 P Pt S'
_chemical_formula_weight         1122.54
_chemical_name_common            x
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.373(2)
_cell_length_b                   8.9593(9)
_cell_length_c                   25.330(3)
_cell_measurement_reflns_used    2485
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.24
_cell_measurement_theta_min      2.41
_cell_volume                     4850.4(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'parallel mirrors'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27401
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    3.333
_exptl_absorpt_correction_T_max  0.9674
_exptl_absorpt_correction_T_min  0.5018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6568
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0467P)^2^+1.0362P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                4977
_reflns_number_total             6568
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt11991a.txt
_cod_data_source_block           de31a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4850.4(8)
_cod_original_sg_symbol_Hall     '-P 2c -2n'
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7018451