Stereochemically inactive lone pairs in phosphorus(iii) compounds: the characterisation of some derivatives with the 2,5-(CF(3))(2)C(6)H(3) (Ar) substituent and their complexation behaviour towards Pt(ii) species.
Capel, Victoria L.; Dillon, Keith B.; Goeta, Andrés E; Howard, Judith A. K.; Monks, Philippa K.; Probert, Michael R.; Shepherd, Helena J.; Zorina, Natalia V.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1808–1816; doi:10.1039/c0dt01313g

data_7014945
_publ_section_title
;
 Stereochemically inactive lone pairs in phosphorus(iii) compounds: the
 characterisation of some derivatives with the 2,5-(CF(3))(2)C(6)H(3)
 (Ar) substituent and their complexation behaviour towards Pt(ii)
 species.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1808
_journal_page_last               1816
_journal_paper_doi               10.1039/c0dt01313g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C16 H6 Cl F12 P'
_chemical_formula_sum            'C16 H6 Cl F12 P'
_chemical_formula_weight         492.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-97
_cell_angle_alpha                72.765(3)
_cell_angle_beta                 72.896(3)
_cell_angle_gamma                78.100(3)
_cell_formula_units_Z            2
_cell_length_a                   8.400(2)
_cell_length_b                   10.220(3)
_cell_length_c                   11.474(3)
_cell_measurement_reflns_used    2799
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.37
_cell_measurement_theta_min      2.47
_cell_volume                     891.5(4)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER SMART CCD 1000'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_UB_11      0.100987
_diffrn_orient_matrix_UB_12      0.044677
_diffrn_orient_matrix_UB_13      0.00546
_diffrn_orient_matrix_UB_21      0.006997
_diffrn_orient_matrix_UB_22      0.003411
_diffrn_orient_matrix_UB_23      0.054232
_diffrn_orient_matrix_UB_31      0.034737
_diffrn_orient_matrix_UB_32      -0.056338
_diffrn_orient_matrix_UB_33      -0.007615
_diffrn_radiation_monochromator  Parallel,graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9022
_diffrn_reflns_theta_full        30.23
_diffrn_reflns_theta_max         30.22
_diffrn_reflns_theta_min         1.92
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           5.0
_diffrn_source_power             0.1
_diffrn_source_target            Mo
_diffrn_source_voltage           20.0
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.738833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0373 before and 0.0307 after correction.
The Ratio of minimum to maximum transmission is 0.738833.
The \l/2 correction factor is 0.0000
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4696
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+1.1498P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                2954
_reflns_number_total             4696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01313G.TXT
_cod_data_source_block           AR2PCL
_cod_original_cell_volume        891.4(4)
_cod_database_code               7014945