#------------------------------------------------------------------------------
#$Date: 2024-02-04 12:04:55 +0100 (Sun 04 de Feb de 2024) $
#$Revision: 289332 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/25/7132584.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_7132584
loop_
_publ_author_name
'Pietraru, Marie-Hélène'
'Ponsard, Louise'
'Lentz, Nicolas'
'Thuéry, Pierre'
'Nicolas, Emmanuel'
'Cantat, Thibault'
_publ_section_title
;
 Fluorophosphoniums as Lewis acids in organometallic catalysis:
 application to the carbonylation of β-lactones.
;
_journal_issue                   8
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1043
_journal_page_last               1046
_journal_paper_doi               10.1039/d3cc04282k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C16 H27 Co F O4 P'
_chemical_formula_weight         392.27
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-08-03 deposited with the CCDC.	2023-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.9882(5)
_cell_length_b                   15.8456(5)
_cell_length_c                   16.4634(5)
_cell_measurement_reflns_used    1727
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.6355
_cell_measurement_theta_min      2.2242
_cell_volume                     3910.0(2)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            145437
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.24
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'Incoatec I\ms 70 W'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0353P)²+1.2208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                4607
_reflns_number_total             5975
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04282k2.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7132582--7132584.cif.
;
_cod_database_code               7132584
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.54750(2) 0.75795(2) 0.27114(2) 0.01904(6) Uani d . . . 1 . .
P P1 0.70501(2) 1.05181(2) -0.00390(2) 0.01642(7) Uani d . . . 1 . .
F F1 0.64566(6) 0.97505(5) 0.01972(5) 0.02141(17) Uani d . . . 1 . .
O O1 0.66397(8) 0.87983(7) 0.19121(8) 0.0353(3) Uani d . . . 1 . .
O O2 0.38901(9) 0.84630(9) 0.32860(8) 0.0417(3) Uani d . . . 1 . .
O O3 0.63186(8) 0.68371(8) 0.41387(7) 0.0365(3) Uani d . . . 1 . .
O O4 0.49245(8) 0.63103(8) 0.15323(8) 0.0416(3) Uani d . . . 1 . .
C C1 0.61875(10) 0.83125(9) 0.22307(9) 0.0234(3) Uani d . . . 1 . .
C C2 0.45205(11) 0.81173(10) 0.30626(9) 0.0258(3) Uani d . . . 1 . .
C C3 0.59970(10) 0.71194(9) 0.35635(9) 0.0248(3) Uani d . . . 1 . .
C C4 0.51474(11) 0.68058(10) 0.20027(10) 0.0270(3) Uani d . . . 1 . .
C C5 0.72848(10) 1.10259(9) 0.09488(8) 0.0205(3) Uani d . . . 1 . .
C C6 0.64294(11) 1.10233(10) 0.14687(9) 0.0277(3) Uani d . . . 1 . .
H H6A 0.622344 1.044134 0.154243 0.041 Uiso calc U . R 1 . .
H H6B 0.596483 1.13519 0.119403 0.041 Uiso calc U . R 1 . .
H H6C 0.655611 1.127497 0.200003 0.041 Uiso calc U . R 1 . .
C C7 0.79862(11) 1.05276(10) 0.14348(8) 0.0242(3) Uani d . . . 1 . .
H H7A 0.808066 1.079995 0.196228 0.036 Uiso calc U . R 1 . .
H H7B 0.854937 1.051672 0.113252 0.036 Uiso calc U . R 1 . .
H H7C 0.777527 0.994877 0.151906 0.036 Uiso calc U . R 1 . .
C C8 0.76150(12) 1.19353(9) 0.08162(9) 0.0292(3) Uani d . . . 1 . .
H H8A 0.777462 1.218625 0.134048 0.044 Uiso calc U . R 1 . .
H H8B 0.714078 1.226966 0.056236 0.044 Uiso calc U . R 1 . .
H H8C 0.813983 1.192914 0.046122 0.044 Uiso calc U . R 1 . .
C C9 0.80377(10) 1.00317(9) -0.05295(8) 0.0195(3) Uani d . . . 1 . .
C C10 0.82756(12) 0.92212(10) -0.00571(9) 0.0264(3) Uani d . . . 1 . .
H H10A 0.877951 0.893912 -0.032194 0.04 Uiso calc U . R 1 . .
H H10B 0.775928 0.884176 -0.005097 0.04 Uiso calc U . R 1 . .
H H10C 0.843899 0.936801 0.05017 0.04 Uiso calc U . R 1 . .
C C11 0.88286(10) 1.06471(10) -0.05460(9) 0.0266(3) Uani d . . . 1 . .
H H11A 0.898694 1.080571 0.001095 0.04 Uiso calc U . R 1 . .
H H11B 0.866273 1.115347 -0.085261 0.04 Uiso calc U . R 1 . .
H H11C 0.9341 1.037491 -0.080702 0.04 Uiso calc U . R 1 . .
C C12 0.78368(12) 0.97558(10) -0.14090(8) 0.0272(3) Uani d . . . 1 . .
H H12A 0.770305 1.025419 -0.173978 0.041 Uiso calc U . R 1 . .
H H12B 0.732222 0.937427 -0.141198 0.041 Uiso calc U . R 1 . .
H H12C 0.835741 0.946372 -0.163401 0.041 Uiso calc U . R 1 . .
C C13 0.63170(10) 1.11266(9) -0.07306(8) 0.0213(3) Uani d . . . 1 . .
C C14 0.68620(11) 1.17888(10) -0.12029(9) 0.0247(3) Uani d . . . 1 . .
H H14A 0.731183 1.150353 -0.153638 0.037 Uiso calc U . R 1 . .
H H14B 0.715839 1.216905 -0.081869 0.037 Uiso calc U . R 1 . .
H H14C 0.646247 1.211527 -0.155408 0.037 Uiso calc U . R 1 . .
C C15 0.55691(11) 1.15786(11) -0.02601(10) 0.0294(3) Uani d . . . 1 . .
H H15A 0.516503 1.185568 -0.064467 0.044 Uiso calc U . R 1 . .
H H15B 0.583087 1.200248 0.010197 0.044 Uiso calc U . R 1 . .
H H15C 0.523515 1.116536 0.006199 0.044 Uiso calc U . R 1 . .
C C16 0.58527(11) 1.05123(11) -0.13223(10) 0.0293(3) Uani d . . . 1 . .
H H16A 0.558042 1.004979 -0.101457 0.044 Uiso calc U . R 1 . .
H H16B 0.629347 1.028281 -0.170245 0.044 Uiso calc U . R 1 . .
H H16C 0.538944 1.081423 -0.162558 0.044 Uiso calc U . R 1 . .
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 Co1 C2 . . 109.11(7) ?
C4 Co1 C3 . . 111.26(7) ?
C2 Co1 C3 . . 107.39(7) ?
C4 Co1 C1 . . 109.24(7) ?
C2 Co1 C1 . . 108.66(7) ?
C3 Co1 C1 . . 111.11(7) ?
F1 P1 C5 . . 103.25(6) ?
F1 P1 C13 . . 102.78(6) ?
C5 P1 C13 . . 115.27(7) ?
F1 P1 C9 . . 103.91(6) ?
C5 P1 C9 . . 114.35(7) ?
C13 P1 C9 . . 114.97(6) ?
O1 C1 Co1 . . 178.81(14) ?
O2 C2 Co1 . . 179.16(16) ?
O3 C3 Co1 . . 177.46(15) ?
O4 C4 Co1 . . 178.81(16) ?
C7 C5 C8 . . 109.54(12) ?
C7 C5 C6 . . 106.15(11) ?
C8 C5 C6 . . 110.41(12) ?
C7 C5 P1 . . 111.35(10) ?
C8 C5 P1 . . 110.12(10) ?
C6 C5 P1 . . 109.21(10) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C5 C8 H8A . . 109.5 ?
C5 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C5 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C11 C9 C12 . . 108.31(12) ?
C11 C9 C10 . . 111.05(13) ?
C12 C9 C10 . . 106.41(12) ?
C11 C9 P1 . . 111.11(10) ?
C12 C9 P1 . . 111.77(10) ?
C10 C9 P1 . . 108.11(10) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C9 C12 H12A . . 109.5 ?
C9 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C9 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C15 C13 C14 . . 108.86(12) ?
C15 C13 C16 . . 106.42(13) ?
C14 C13 C16 . . 110.50(12) ?
C15 C13 P1 . . 111.39(10) ?
C14 C13 P1 . . 110.50(10) ?
C16 C13 P1 . . 109.09(10) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 C4 . 1.7621(16) ?
Co1 C2 . 1.7627(16) ?
Co1 C3 . 1.7640(16) ?
Co1 C1 . 1.7652(16) ?
P1 F1 . 1.5563(9) ?
P1 C5 . 1.8483(14) ?
P1 C13 . 1.8529(14) ?
P1 C9 . 1.8540(14) ?
O1 C1 . 1.1519(18) ?
O2 C2 . 1.1524(19) ?
O3 C3 . 1.1530(18) ?
O4 C4 . 1.1524(19) ?
C5 C7 . 1.539(2) ?
C5 C8 . 1.539(2) ?
C5 C6 . 1.541(2) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 C11 . 1.535(2) ?
C9 C12 . 1.5421(19) ?
C9 C10 . 1.543(2) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C15 . 1.539(2) ?
C13 C14 . 1.540(2) ?
C13 C16 . 1.543(2) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
