New group 15 compounds containing the 2,4,6-(CF3)3C6H2 (fluoromes = Ar), 2,6-(CF3)2C6H3 (fluoroxyl = Ar') or 2,4-(CF3)2C6H3 (Ar″) ligands
Andrei S. Batsanov; Stéphanie M. Cornet; Keith B. Dillon; Andrés E. Goeta; Paul Hazendonk; Amber L. Thompson; J. Chem. Soc., Dalton Trans.  (2002) 4622–4628; doi:10.1039/b207327g

data_7012079
_publ_section_title
;
 New group 15 compounds containing the
 2,4,6-(CF3)3C6H2&#x00A0;(fluoromes = Ar),
 2,6-(CF3)2C6H3&#x00A0;(fluoroxyl = Ar') or
 2,4-(CF3)2C6H3&#x00A0;(Ar&#x2033;) ligands
;
_journal_issue                   24
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4622
_journal_page_last               4628
_journal_paper_doi               10.1039/b207327g
_journal_year                    2002
_chemical_formula_sum            'C16 H6 Cl F12 P'
_chemical_formula_weight         492.63
_chemical_name_systematic
' chloro-bis-(2,4-bis-(trifluoromethyl)-phenyl)-phosphane '
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.820(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.734(6)
_cell_length_b                   8.170(3)
_cell_length_c                   23.559(7)
_cell_measurement_reflns_used    739
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.99
_cell_measurement_theta_min      10.17
_cell_volume                     3580(2)
_computing_cell_refinement       'SMART version 5.054 (Bruker, 1998)'
_computing_data_collection       'SMART version 5.054 (Bruker, 1998)'
_computing_data_reduction        'SAINT version 6.01 (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL version 5.10 (Bruker, 1997)'
_computing_publication_material  'SHELXTL version 5.10 (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART 1K CCD area detector'
_diffrn_measurement_method       \w
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20573
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0528P)^2^+5.4664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                3420
_reflns_number_total             4618
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b207327g.txt
_cod_data_source_block           3
_cod_original_cell_volume        3580.2(19)
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               7012079