#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/20/7012078.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7012078
loop_
_publ_author_name
'Andrei S. Batsanov'
'Stéphanie M. Cornet'
'Keith B. Dillon'
'Andrés E. Goeta'
'Paul Hazendonk'
'Amber L. Thompson'
_publ_section_title
;
 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
;
_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_moiety         'C18 H4 Cl F18 P'
_chemical_formula_sum            'C18 H4 Cl F18 P'
_chemical_formula_weight         628.63
_chemical_name_common            'Symmetric phosphorous chloride'
_chemical_name_systematic
; 
Chloro-bis-(2,4,6-tris-trifluoromethyl-phenyl)-phosphane 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.572(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0347(6)
_cell_length_b                   8.5325(6)
_cell_length_c                   29.833(2)
_cell_measurement_reflns_used    4354
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      54.826
_cell_measurement_theta_min      4.966
_cell_volume                     2038.7(2)
_computing_cell_refinement       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_collection       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_reduction        'SMART-NT V5.0 (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(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  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       ω-scans
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            14831
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G.M.Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.048
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0447P)²+1.7213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                3233
_reflns_number_total             4678
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b207327g.txt
_cod_data_source_block           2
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2038.7(3)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7012078
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.46529(9) 0.30914(8) 0.10311(2) 0.02428(17) Uani 1 1 d . . .
P1 P 0.29447(9) 0.47186(9) 0.12207(2) 0.01659(16) Uani 1 1 d . . .
C11 C 0.2747(3) 0.6130(3) 0.07346(9) 0.0150(5) Uani 1 1 d . . .
C12 C 0.2544(3) 0.5560(3) 0.02866(9) 0.0149(5) Uani 1 1 d . . .
C13 C 0.2463(3) 0.6575(3) -0.00793(9) 0.0161(6) Uani 1 1 d . . .
H13A H 0.2395 0.6171 -0.0370 0.019 Uiso 1 1 calc R . .
C14 C 0.2483(3) 0.8179(3) -0.00150(9) 0.0175(6) Uani 1 1 d . . .
C15 C 0.2498(3) 0.8777(3) 0.04168(9) 0.0187(6) Uani 1 1 d . . .
H15A H 0.2438 0.9854 0.0461 0.022 Uiso 1 1 calc R . .
C16 C 0.2602(3) 0.7767(3) 0.07840(9) 0.0172(6) Uani 1 1 d . . .
C17 C 0.2245(3) 0.3856(3) 0.01539(9) 0.0172(6) Uani 1 1 d . . .
F11 F 0.1227(2) 0.37766(19) -0.02251(5) 0.0205(4) Uani 1 1 d . . .
F12 F 0.1489(2) 0.30406(19) 0.04646(5) 0.0205(4) Uani 1 1 d . . .
F13 F 0.3635(2) 0.30809(19) 0.00668(5) 0.0216(4) Uani 1 1 d . . .
C18 C 0.2387(4) 0.9277(3) -0.04126(10) 0.0198(6) Uani 1 1 d . . .
F14 F 0.3885(2) 0.9912(2) -0.04718(6) 0.0323(5) Uani 1 1 d . . .
F15 F 0.1344(2) 1.0467(2) -0.03562(6) 0.0288(4) Uani 1 1 d . . .
F16 F 0.1874(2) 0.8563(2) -0.07957(6) 0.0314(4) Uani 1 1 d . . .
C19 C 0.2528(4) 0.8565(3) 0.12321(10) 0.0216(6) Uani 1 1 d . . .
F17 F 0.1654(2) 0.9902(2) 0.11981(6) 0.0305(4) Uani 1 1 d . . .
F18 F 0.4035(2) 0.8940(2) 0.14268(6) 0.0273(4) Uani 1 1 d . . .
F19 F 0.1774(2) 0.7659(2) 0.15256(5) 0.0253(4) Uani 1 1 d . . .
C21 C 0.4432(3) 0.5530(3) 0.16841(9) 0.0166(6) Uani 1 1 d . . .
C22 C 0.6044(3) 0.6132(3) 0.16618(9) 0.0166(6) Uani 1 1 d . . .
C23 C 0.7055(4) 0.6496(3) 0.20506(9) 0.0188(6) Uani 1 1 d . . .
H23A H 0.8111 0.6920 0.2027 0.023 Uiso 1 1 calc R . .
C24 C 0.6500(4) 0.6232(3) 0.24682(9) 0.0192(6) Uani 1 1 d . . .
C25 C 0.4928(4) 0.5609(3) 0.25046(9) 0.0187(6) Uani 1 1 d . . .
H25A H 0.4558 0.5418 0.2787 0.022 Uiso 1 1 calc R . .
C26 C 0.3902(3) 0.5267(3) 0.21212(9) 0.0183(6) Uani 1 1 d . . .
C27 C 0.6954(4) 0.6392(3) 0.12383(10) 0.0206(6) Uani 1 1 d . . .
F21 F 0.8129(2) 0.5303(2) 0.12036(6) 0.0313(4) Uani 1 1 d . . .
F22 F 0.7762(2) 0.7769(2) 0.12590(6) 0.0366(5) Uani 1 1 d . . .
F23 F 0.6002(2) 0.6391(2) 0.08565(5) 0.0282(4) Uani 1 1 d . . .
C28 C 0.7583(4) 0.6585(4) 0.28905(10) 0.0240(7) Uani 1 1 d . . .
F24 F 0.7738(4) 0.5386(3) 0.31619(8) 0.0690(9) Uani 1 1 d . . .
F25 F 0.9112(3) 0.7026(3) 0.28099(7) 0.0590(7) Uani 1 1 d . . .
F26 F 0.6992(3) 0.7762(3) 0.31169(8) 0.0657(8) Uani 1 1 d . . .
C29 C 0.2252(4) 0.4485(4) 0.21998(10) 0.0235(6) Uani 1 1 d . . .
F27 F 0.2021(2) 0.4378(3) 0.26380(6) 0.0361(5) Uani 1 1 d . . .
F28 F 0.0919(2) 0.5236(2) 0.20103(6) 0.0305(4) Uani 1 1 d . . .
F29 F 0.2193(2) 0.3005(2) 0.20408(6) 0.0312(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 P1 C21 109.87(12) . . ?
C11 P1 Cl1 103.68(9) . . ?
C21 P1 Cl1 92.95(9) . . ?
C16 C11 C12 115.7(2) . . ?
C16 C11 P1 123.8(2) . . ?
C12 C11 P1 120.2(2) . . ?
C13 C12 C11 121.3(2) . . ?
C13 C12 C17 113.3(2) . . ?
C11 C12 C17 125.2(2) . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 C18 120.4(3) . . ?
C15 C14 C18 119.9(3) . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C15 C16 C11 122.1(3) . . ?
C15 C16 C19 114.5(2) . . ?
C11 C16 C19 123.4(3) . . ?
F13 C17 F12 107.9(2) . . ?
F13 C17 F11 105.8(2) . . ?
F12 C17 F11 106.0(2) . . ?
F13 C17 C12 113.9(2) . . ?
F12 C17 C12 112.7(2) . . ?
F11 C17 C12 109.9(2) . . ?
F16 C18 F15 107.6(2) . . ?
F16 C18 F14 106.9(2) . . ?
F15 C18 F14 106.7(2) . . ?
F16 C18 C14 112.6(2) . . ?
F15 C18 C14 111.5(2) . . ?
F14 C18 C14 111.3(2) . . ?
F17 C19 F18 106.3(2) . . ?
F17 C19 F19 106.1(2) . . ?
F18 C19 F19 107.0(2) . . ?
F17 C19 C16 112.1(2) . . ?
F18 C19 C16 113.2(2) . . ?
F19 C19 C16 111.7(2) . . ?
C22 C21 C26 116.6(2) . . ?
C22 C21 P1 129.4(2) . . ?
C26 C21 P1 113.3(2) . . ?
C23 C22 C21 121.4(3) . . ?
C23 C22 C27 111.7(2) . . ?
C21 C22 C27 126.8(2) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 C28 121.2(3) . . ?
C25 C24 C28 118.9(3) . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C25 C26 C21 121.4(3) . . ?
C25 C26 C29 115.7(2) . . ?
C21 C26 C29 122.7(2) . . ?
F23 C27 F21 107.3(2) . . ?
F23 C27 F22 106.6(2) . . ?
F21 C27 F22 105.7(2) . . ?
F23 C27 C22 115.5(2) . . ?
F21 C27 C22 110.6(2) . . ?
F22 C27 C22 110.6(2) . . ?
F24 C28 F26 107.4(3) . . ?
F24 C28 F25 107.0(3) . . ?
F26 C28 F25 104.7(3) . . ?
F24 C28 C24 112.5(2) . . ?
F26 C28 C24 111.9(3) . . ?
F25 C28 C24 112.8(3) . . ?
F28 C29 F27 106.1(2) . . ?
F28 C29 F29 107.2(2) . . ?
F27 C29 F29 106.0(2) . . ?
F28 C29 C26 113.9(2) . . ?
F27 C29 C26 111.8(2) . . ?
F29 C29 C26 111.3(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 P1 2.0628(10) . ?
P1 C11 1.882(3) . ?
P1 C21 1.885(3) . ?
C11 C16 1.411(4) . ?
C11 C12 1.420(4) . ?
C12 C13 1.391(4) . ?
C12 C17 1.521(4) . ?
C13 C14 1.382(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.385(4) . ?
C14 C18 1.509(4) . ?
C15 C16 1.391(4) . ?
C15 H15A 0.9300 . ?
C16 C19 1.506(4) . ?
C17 F13 1.341(3) . ?
C17 F12 1.342(3) . ?
C17 F11 1.343(3) . ?
C18 F16 1.331(3) . ?
C18 F15 1.336(3) . ?
C18 F14 1.345(3) . ?
C19 F17 1.339(3) . ?
C19 F18 1.339(3) . ?
C19 F19 1.347(3) . ?
C21 C22 1.400(4) . ?
C21 C26 1.421(4) . ?
C22 C23 1.397(4) . ?
C22 C27 1.526(4) . ?
C23 C24 1.375(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.383(4) . ?
C24 C28 1.504(4) . ?
C25 C26 1.387(4) . ?
C25 H25A 0.9300 . ?
C26 C29 1.518(4) . ?
C27 F23 1.321(3) . ?
C27 F21 1.334(3) . ?
C27 F22 1.341(3) . ?
C28 F24 1.305(4) . ?
C28 F26 1.319(4) . ?
C28 F25 1.324(4) . ?
C29 F28 1.335(3) . ?
C29 F27 1.338(3) . ?
C29 F29 1.349(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 13721414
