Phosphine exchange reactions involving cis-[Pt(PPh3)2(Bcat)2] (cat = 1,2-O2C6H4) and the oxidative addition of 1,2-B2Cl2(NMe2)2 to Pt0
Curtis, David; Lesley, M. J. Gerald; Norman, Nicholas C.; Orpen, A. Guy; Starbuck, Jonathan; Journal of the Chemical Society, Dalton Transactions  (1999) 1687–; doi:10.1039/a810006c

data_7027239
_publ_section_title
;
 Phosphine exchange reactions involving cis-[Pt(PPh3)2(Bcat)2]
 (cat&#x2005;=&#x2005;1,2-O2C6H4) and the oxidative addition of
 1,2-B2Cl2(NMe2)2 to Pt0
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1687
_journal_paper_doi               10.1039/a810006c
_journal_year                    1999
_chemical_formula_sum            'C43.5 H45.5 B2 Cl2 N2 P2 Pt'
_chemical_formula_weight         945.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                85.897(8)
_cell_angle_beta                 72.861(10)
_cell_angle_gamma                69.461(8)
_cell_formula_units_Z            2
_cell_length_a                   11.2268(10)
_cell_length_b                   12.0715(14)
_cell_length_c                   17.349(3)
_cell_measurement_reflns_used    209
_cell_measurement_temperature    173(2)
_cell_volume                     2102.6(5)
_computing_cell_refinement       'SAINT (Siemens, 1995b)'
_computing_data_collection       'SMART (Siemens, 1995b)'
_computing_data_reduction        'SAINT (Siemens, 1995b)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995a)'
_computing_publication_material  'SHELXTL (Siemens, 1995a)'
_computing_structure_refinement  'SHELXTL (Siemens, 1995a)'
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21868
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    3.572
_exptl_absorpt_correction_T_max  0.769015
_exptl_absorpt_correction_T_min  0.478259
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       plate
_exptl_crystal_F_000             945
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.00051(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.943
_refine_ls_goodness_of_fit_obs   0.987
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         9499
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.943
_refine_ls_restrained_S_obs      0.986
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_obs          0.0240
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0464
_refine_ls_wR_factor_obs         0.0446
_reflns_number_observed          8089
_reflns_number_total             9499
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            810006csup1.cif
_cod_data_source_block           16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+0.0000P] 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^)+(0.0156P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C43.50 H45.50 B2 Cl2 N2 P2 Pt'
_cod_database_code               7027239