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_7027237
_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            'C88.61 H77.54 B2 Cl1.38 O4 P6 Pt2'
_chemical_formula_weight         1853.14
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 114.248(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.880(4)
_cell_length_b                   14.210(2)
_cell_length_c                   26.731(4)
_cell_measurement_reflns_used    222
_cell_measurement_temperature    173(2)
_cell_volume                     7924(2)
_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  0.1562
_diffrn_reflns_av_sigmaI/netI    0.1168
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            60301
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    3.746
_exptl_absorpt_correction_T_max  0.765128
_exptl_absorpt_correction_T_min  0.553515
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       block
_exptl_crystal_F_000             3683
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.627
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.00014(2)
_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   1.065
_refine_ls_goodness_of_fit_obs   1.152
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         12360
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.078
_refine_ls_restrained_S_obs      1.152
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_obs          0.0656
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+72.6086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1418
_refine_ls_wR_factor_obs         0.1171
_reflns_number_observed          7765
_reflns_number_total             12447
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            810006csup1.cif
_cod_data_source_block           7
_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 2.4.2 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^)+(0.0385P)^2^+72.6086P] 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^)+(0.0385P)^2^+72.6086P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7924.4(19)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7027237