#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/56/7025608.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_7025608
loop_
_publ_author_name
'Moebs-Sanchez, Sylvie'
'Saffon, Nathalie'
'Bouhadir, Ghenwa'
'Maron, Laurent'
'Bourissou, Didier'
_publ_section_title
;
 Hydrogen fluoride adduct of an ambiphilic phosphine-borane: NMR
 characterization and theoretical analysis of the bonding situation.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4417
_journal_page_last               4420
_journal_paper_doi               10.1039/c002068k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C12 H19 B F3 P'
_chemical_formula_weight         262.05
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.473(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.148(3)
_cell_length_b                   12.395(4)
_cell_length_c                   13.595(5)
_cell_measurement_reflns_used    5315
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.403
_cell_measurement_theta_min      2.238
_cell_volume                     1354.3(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker CCD detector'
_diffrn_measurement_method       'phi and omega 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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7632
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.645345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0305
_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/[σ²(Fo²)+(0.0480P)²+0.3567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                2459
_reflns_number_total             2765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002068k.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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7025608
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
P1 P 0.11913(4) 0.82746(2) 0.08662(2) 0.02398(11) Uani 1 1 d .
H1 H 0.0699(18) 0.9153(12) 0.0428(10) 0.026(3) Uiso 1 1 d .
B1 B 0.06382(19) 0.87009(12) -0.15538(11) 0.0276(3) Uani 1 1 d .
F1 F 0.04869(11) 0.86793(7) -0.25963(6) 0.0387(2) Uani 1 1 d .
F2 F -0.09637(11) 0.88205(7) -0.13037(7) 0.0432(2) Uani 1 1 d .
F3 F 0.15599(11) 0.96269(6) -0.12018(6) 0.0407(2) Uani 1 1 d .
C1 C 0.17971(15) 0.73659(9) -0.00362(9) 0.0242(3) Uani 1 1 d .
C2 C 0.15097(15) 0.75982(10) -0.10633(9) 0.0241(3) Uani 1 1 d .
C3 C 0.20142(16) 0.68025(11) -0.16807(10) 0.0293(3) Uani 1 1 d .
H3 H 0.1858 0.6931 -0.2379 0.035 Uiso 1 1 calc R
C4 C 0.27319(17) 0.58343(11) -0.13194(11) 0.0346(3) Uani 1 1 d .
H4 H 0.3041 0.5313 -0.1768 0.042 Uiso 1 1 calc R
C5 C 0.29954(17) 0.56300(11) -0.03041(11) 0.0347(3) Uani 1 1 d .
H5 H 0.3479 0.4967 -0.0053 0.042 Uiso 1 1 calc R
C6 C 0.25495(17) 0.63973(10) 0.03433(10) 0.0304(3) Uani 1 1 d .
H6 H 0.2751 0.6270 0.1042 0.036 Uiso 1 1 calc R
C7 C -0.05283(17) 0.77493(11) 0.14194(10) 0.0297(3) Uani 1 1 d .
H7 H -0.0822 0.8310 0.1890 0.036 Uiso 1 1 calc R
C8 C -0.0075(2) 0.67174(12) 0.20258(12) 0.0402(3) Uani 1 1 d .
H8A H -0.0964 0.6543 0.2405 0.060 Uiso 1 1 calc R
H8B H 0.0969 0.6829 0.2487 0.060 Uiso 1 1 calc R
H8C H 0.0059 0.6121 0.1573 0.060 Uiso 1 1 calc R
C9 C -0.20535(19) 0.75917(13) 0.06091(11) 0.0402(3) Uani 1 1 d .
H9A H -0.1797 0.7061 0.0122 0.060 Uiso 1 1 calc R
H9B H -0.2351 0.8281 0.0273 0.060 Uiso 1 1 calc R
H9C H -0.2989 0.7333 0.0914 0.060 Uiso 1 1 calc R
C10 C 0.30075(17) 0.86023(10) 0.17846(10) 0.0298(3) Uani 1 1 d .
H10 H 0.3643 0.7921 0.1966 0.036 Uiso 1 1 calc R
C11 C 0.41033(18) 0.93582(12) 0.12749(11) 0.0374(3) Uani 1 1 d .
H11A H 0.3514 1.0040 0.1105 0.056 Uiso 1 1 calc R
H11B H 0.4349 0.9017 0.0665 0.056 Uiso 1 1 calc R
H11C H 0.5145 0.9500 0.1729 0.056 Uiso 1 1 calc R
C12 C 0.2550(2) 0.90889(12) 0.27416(10) 0.0374(3) Uani 1 1 d .
H12A H 0.3569 0.9266 0.3204 0.056 Uiso 1 1 calc R
H12B H 0.1896 0.8566 0.3054 0.056 Uiso 1 1 calc R
H12C H 0.1893 0.9746 0.2577 0.056 Uiso 1 1 calc R
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'
B B 0.0013 0.0007 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 P1 C7 112.09(6)
C1 P1 C10 109.00(6)
C7 P1 C10 113.07(7)
F1 B1 F2 108.35(11)
F1 B1 F3 108.15(11)
F2 B1 F3 107.15(11)
F1 B1 C2 110.92(11)
F2 B1 C2 110.33(11)
F3 B1 C2 111.79(11)
C6 C1 C2 122.00(11)
C6 C1 P1 115.94(10)
C2 C1 P1 122.05(9)
C3 C2 C1 115.69(11)
C3 C2 B1 119.75(11)
C1 C2 B1 124.56(11)
C4 C3 C2 123.01(13)
C5 C4 C3 119.84(12)
C6 C5 C4 119.62(13)
C5 C6 C1 119.82(13)
C9 C7 C8 112.05(12)
C9 C7 P1 109.74(9)
C8 C7 P1 112.81(10)
C12 C10 C11 112.52(12)
C12 C10 P1 112.72(10)
C11 C10 P1 107.12(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
P1 C1 1.7935(13)
P1 C7 1.8165(14)
P1 C10 1.8182(14)
B1 F1 1.4025(17)
B1 F2 1.4097(18)
B1 F3 1.4114(17)
B1 C2 1.6314(19)
C1 C6 1.4068(18)
C1 C2 1.4071(18)
C2 C3 1.4000(18)
C3 C4 1.389(2)
C4 C5 1.385(2)
C5 C6 1.3843(19)
C7 C9 1.531(2)
C7 C8 1.5335(19)
C10 C12 1.5347(19)
C10 C11 1.536(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 101962668
