Transition metal complexes incorporating the BF2 ligand formed by oxidative addition of the B‒B bond in B2F4
Lu, Norman; Norman, Nicholas C.; Orpen, A. Guy; Quayle, Michael J.; Timms, Peter L.; Whittell, George R.; Journal of the Chemical Society, Dalton Transactions  (2000) 4032–; doi:10.1039/b006535h

data_7010147
_publ_section_title
;
 Transition metal complexes incorporating the BF2 ligand formed by
 oxidative addition of the B--B bond in B2F4
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4032
_journal_paper_doi               10.1039/b006535h
_journal_year                    2000
_chemical_formula_sum            'C28 H28 B2 F4 P2 Pt'
_chemical_formula_weight         719.15
_chemical_name_systematic
;
 ?
;
_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                85.61(6)
_cell_angle_beta                 80.07(5)
_cell_angle_gamma                71.32(4)
_cell_formula_units_Z            2
_cell_length_a                   8.924(4)
_cell_length_b                   11.185(7)
_cell_length_c                   14.678(12)
_cell_measurement_reflns_used    219
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     1366.8(16)
_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 Area Detector'
_diffrn_measurement_method       '\w rotation with narrow frame'
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14332
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    5.294
_exptl_absorpt_correction_T_max  0.243
_exptl_absorpt_correction_T_min  0.120
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.514
_refine_diff_density_min         -1.545
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.988
_refine_ls_goodness_of_fit_obs   1.027
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_restrained_S_obs      1.027
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_obs          0.0343
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+0.0000P] whereP=(Max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0688
_refine_ls_wR_factor_obs         0.0647
_reflns_number_observed          5100
_reflns_number_total             6163
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b006535h.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+0.0000P]
whereP=(Max(Fo^2^,0)+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^)+(0.0277P)^2^+0.0000P]
whereP=(Max(Fo^2^,0)+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1366.7(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010147