#------------------------------------------------------------------------------
#$Date: 2022-06-28 20:33:17 +0300 (Tue, 28 Jun 2022) $
#$Revision: 276361 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/58/7035814.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_7035814
loop_
_publ_author_name
'Haldón, Estela'
'Kozma, Ágnes'
'Tinnermann, Hendrik'
'Gu, Lianghu'
'Goddard, Richard'
'Alcarazo, Manuel'
_publ_section_title
;
 Synthesis and reactivity of α-cationic phosphines: the effect of
 imidazolinium and amidinium substituents.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1872
_journal_page_last               1876
_journal_paper_doi               10.1039/c5dt02341f
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        dichlormethane
_chemical_formula_moiety         'C17 H32 Au Cl N2 P, F6 Sb, C2 H3 N'
_chemical_formula_sum            'C19 H35 Au Cl F6 N3 P Sb'
_chemical_formula_weight         804.65
_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_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_block_code                HAI-HA-120-01
_audit_creation_date             2014-03-27
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4813)
;
_audit_update_record
;
2015-06-19 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                83.9995(16)
_cell_angle_beta                 81.0351(17)
_cell_angle_gamma                64.5960(15)
_cell_formula_units_Z            2
_cell_length_a                   8.4612(9)
_cell_length_b                   8.9156(9)
_cell_length_c                   19.0961(19)
_cell_measurement_reflns_used    9701
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.9545
_cell_measurement_theta_min      2.6855
_cell_volume                     1284.2(2)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2005-2013)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (G. M. Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (G. M. Sheldrick, 2013)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42921
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.139
_diffrn_reflns_theta_min         2.161
_diffrn_source                   1\mS
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.982
_exptl_absorpt_correction_T_max  0.63018
_exptl_absorpt_correction_T_min  0.49558
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.023
_refine_diff_density_min         -1.582
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         9751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0160
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0136P)²+1.4566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0393
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9598
_reflns_number_total             9751
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02341f2.cif
_cod_data_source_block           8708sadabs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035812--7035820.cif.
;
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7035814
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.517
_shelx_estimated_absorpt_t_min   0.421
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C97(H97A,H97B,H97C)
;
_shelxl_version_number           2014-1
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.38113(2) 0.71990(2) 0.15482(2) 0.01033(2) Uani 1 1 d . . .
Cl1 Cl 0.15550(6) 0.69770(5) 0.11061(2) 0.01683(7) Uani 1 1 d . . .
P1 P 0.60941(5) 0.74166(5) 0.19149(2) 0.00883(6) Uani 1 1 d . . .
N1 N 0.44622(19) 0.79945(18) 0.33347(8) 0.0132(2) Uani 1 1 d . . .
N2 N 0.71916(19) 0.77303(19) 0.31963(8) 0.0133(2) Uani 1 1 d . . .
C1 C 0.5891(2) 0.77594(19) 0.28787(8) 0.0104(2) Uani 1 1 d . . .
C2 C 0.4768(2) 0.8116(2) 0.40644(9) 0.0156(3) Uani 1 1 d . . .
H2A H 0.4653 0.7206 0.4381 0.019 Uiso 1 1 calc R . .
H2B H 0.3930 0.9196 0.4263 0.019 Uiso 1 1 calc R . .
C3 C 0.6657(2) 0.7959(2) 0.39660(9) 0.0158(3) Uani 1 1 d . . .
H3A H 0.6701 0.8976 0.4108 0.019 Uiso 1 1 calc R . .
H3B H 0.7421 0.6990 0.4245 0.019 Uiso 1 1 calc R . .
C4 C 0.2704(2) 0.8257(3) 0.32175(10) 0.0194(3) Uani 1 1 d . . .
H4A H 0.2086 0.9389 0.3022 0.029 Uiso 1 1 calc GR . .
H4B H 0.2049 0.8106 0.3669 0.029 Uiso 1 1 calc GR . .
H4C H 0.2793 0.7455 0.2883 0.029 Uiso 1 1 calc GR . .
C5 C 0.8948(2) 0.7594(3) 0.29134(10) 0.0186(3) Uani 1 1 d . . .
H5A H 0.9836 0.6590 0.3119 0.028 Uiso 1 1 calc GR . .
H5B H 0.9079 0.8572 0.3035 0.028 Uiso 1 1 calc GR . .
H5C H 0.9111 0.7527 0.2396 0.028 Uiso 1 1 calc GR . .
C6 C 0.6396(2) 0.92609(19) 0.15175(8) 0.0106(2) Uani 1 1 d . . .
H6 H 0.7378 0.9335 0.1721 0.013 Uiso 1 1 calc R . .
C7 C 0.4684(2) 1.0813(2) 0.17074(9) 0.0137(3) Uani 1 1 d . . .
H7A H 0.3696 1.0729 0.1523 0.016 Uiso 1 1 calc R . .
H7B H 0.4414 1.0876 0.2230 0.016 Uiso 1 1 calc R . .
C8 C 0.4867(3) 1.2393(2) 0.13894(9) 0.0160(3) Uani 1 1 d . . .
H8A H 0.3735 1.3371 0.1499 0.019 Uiso 1 1 calc R . .
H8B H 0.5780 1.2530 0.1608 0.019 Uiso 1 1 calc R . .
C9 C 0.5369(3) 1.2313(2) 0.05872(10) 0.0192(3) Uani 1 1 d . . .
H9A H 0.5590 1.3296 0.0406 0.023 Uiso 1 1 calc R . .
H9B H 0.4373 1.2349 0.0363 0.023 Uiso 1 1 calc R . .
C10 C 0.7014(3) 1.0733(2) 0.03787(10) 0.0187(3) Uani 1 1 d . . .
H10A H 0.8050 1.0789 0.0533 0.022 Uiso 1 1 calc R . .
H10B H 0.7214 1.0674 -0.0144 0.022 Uiso 1 1 calc R . .
C11 C 0.6849(2) 0.9156(2) 0.07098(9) 0.0145(3) Uani 1 1 d . . .
H11A H 0.5916 0.9013 0.0507 0.017 Uiso 1 1 calc R . .
H11B H 0.7975 0.8176 0.0594 0.017 Uiso 1 1 calc R . .
C12 C 0.8109(2) 0.5464(2) 0.17822(9) 0.0120(3) Uani 1 1 d . . .
H12 H 0.9164 0.5695 0.1785 0.014 Uiso 1 1 calc R . .
C13 C 0.8220(3) 0.4757(2) 0.10615(10) 0.0175(3) Uani 1 1 d . . .
H13A H 0.7146 0.4585 0.1045 0.021 Uiso 1 1 calc R . .
H13B H 0.8281 0.5564 0.0673 0.021 Uiso 1 1 calc R . .
C14 C 0.9852(3) 0.3102(2) 0.09542(12) 0.0228(4) Uani 1 1 d . . .
H14A H 0.9872 0.2648 0.0500 0.027 Uiso 1 1 calc R . .
H14B H 1.0928 0.3295 0.0927 0.027 Uiso 1 1 calc R . .
C15 C 0.9852(2) 0.1842(2) 0.15597(12) 0.0213(4) Uani 1 1 d . . .
H15A H 0.8850 0.1551 0.1552 0.026 Uiso 1 1 calc R . .
H15B H 1.0955 0.0815 0.1491 0.026 Uiso 1 1 calc R . .
C16 C 0.9704(3) 0.2527(2) 0.22764(12) 0.0238(4) Uani 1 1 d . . .
H16A H 1.0778 0.2689 0.2306 0.029 Uiso 1 1 calc R . .
H16B H 0.9624 0.1712 0.2658 0.029 Uiso 1 1 calc R . .
C17 C 0.8078(2) 0.4186(2) 0.23871(10) 0.0171(3) Uani 1 1 d . . .
H17A H 0.8052 0.4626 0.2846 0.021 Uiso 1 1 calc R . .
H17B H 0.6997 0.4005 0.2405 0.021 Uiso 1 1 calc R . .
Sb1 Sb 0.38054(2) 0.31933(2) 0.36708(2) 0.01424(2) Uani 1 1 d . . .
F1 F 0.16930(18) 0.47095(17) 0.41509(8) 0.0295(3) Uani 1 1 d . . .
F2 F 0.4984(2) 0.44153(18) 0.38979(8) 0.0320(3) Uani 1 1 d . . .
F3 F 0.26081(19) 0.19730(17) 0.34591(7) 0.0269(3) Uani 1 1 d . . .
F4 F 0.3250(2) 0.45055(16) 0.28336(7) 0.0306(3) Uani 1 1 d . . .
F5 F 0.58871(17) 0.16835(16) 0.31756(7) 0.0245(2) Uani 1 1 d . . .
F6 F 0.4344(2) 0.18911(17) 0.45094(6) 0.0279(3) Uani 1 1 d . . .
N99 N 0.8948(3) 1.0188(3) 0.42403(15) 0.0433(6) Uani 1 1 d . A 1
C97 C 0.8745(4) 1.3011(3) 0.45668(16) 0.0366(5) Uani 1 1 d . A 1
H97A H 0.9308 1.3463 0.4166 0.055 Uiso 1 1 calc GR A 1
H97B H 0.9353 1.2849 0.4984 0.055 Uiso 1 1 calc GR A 1
H97C H 0.7506 1.3789 0.4672 0.055 Uiso 1 1 calc GR A 1
C98 C 0.8845(3) 1.1453(3) 0.43882(13) 0.0321(5) Uani 1 1 d . A 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'
Au Au -2.0133 8.8022 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Sb Sb -0.5866 1.5461 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0500
0.00 -1.00 0.00 0.0700
-1.00 0.00 0.00 0.0700
1.00 0.00 0.00 0.0200
0.00 0.00 -1.00 0.0400
0.00 0.00 1.00 0.0500
-1.00 -1.00 0.00 0.0640
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
P1 Au1 Cl1 176.634(15)
C1 P1 Au1 116.22(5)
C6 P1 Au1 112.35(5)
C6 P1 C1 100.75(7)
C6 P1 C12 113.25(7)
C12 P1 Au1 110.54(6)
C12 P1 C1 103.19(7)
C1 N1 C2 111.04(14)
C1 N1 C4 130.63(15)
C4 N1 C2 118.16(14)
C1 N2 C3 111.19(14)
C1 N2 C5 131.41(15)
C5 N2 C3 117.34(14)
N1 C1 P1 124.43(13)
N1 C1 N2 111.67(14)
N2 C1 P1 123.84(12)
N1 C2 C3 103.10(13)
N2 C3 C2 102.98(14)
C7 C6 P1 108.54(11)
C11 C6 P1 110.99(11)
C11 C6 C7 110.25(13)
C8 C7 C6 110.68(14)
C9 C8 C7 111.28(14)
C8 C9 C10 111.97(15)
C9 C10 C11 112.31(15)
C6 C11 C10 110.69(14)
C13 C12 P1 109.93(12)
C17 C12 P1 109.73(11)
C17 C12 C13 109.70(14)
C14 C13 C12 110.64(16)
C15 C14 C13 111.31(15)
C16 C15 C14 111.42(16)
C15 C16 C17 111.42(16)
C16 C17 C12 110.94(15)
F1 Sb1 F3 89.64(6)
F2 Sb1 F1 89.70(7)
F2 Sb1 F3 179.06(6)
F4 Sb1 F1 89.19(6)
F4 Sb1 F2 90.24(7)
F4 Sb1 F3 90.41(7)
F4 Sb1 F5 89.92(6)
F5 Sb1 F1 178.79(6)
F5 Sb1 F2 91.13(7)
F5 Sb1 F3 89.55(6)
F6 Sb1 F1 90.44(6)
F6 Sb1 F2 89.84(7)
F6 Sb1 F3 89.49(6)
F6 Sb1 F4 179.62(7)
F6 Sb1 F5 90.45(6)
N99 C98 C97 179.1(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Au1 Cl1 2.2931(5)
Au1 P1 2.2428(5)
P1 C1 1.8667(16)
P1 C6 1.8393(16)
P1 C12 1.8471(16)
N1 C1 1.325(2)
N1 C2 1.479(2)
N1 C4 1.453(2)
N2 C1 1.327(2)
N2 C3 1.477(2)
N2 C5 1.458(2)
C2 C3 1.527(3)
C6 C7 1.538(2)
C6 C11 1.533(2)
C7 C8 1.535(2)
C8 C9 1.525(3)
C9 C10 1.530(3)
C10 C11 1.534(2)
C12 C13 1.546(2)
C12 C17 1.541(2)
C13 C14 1.534(3)
C14 C15 1.525(3)
C15 C16 1.522(3)
C16 C17 1.534(3)
Sb1 F1 1.8809(13)
Sb1 F2 1.8800(13)
Sb1 F3 1.8810(13)
Sb1 F4 1.8754(12)
Sb1 F5 1.8765(12)
Sb1 F6 1.8721(12)
N99 C98 1.154(4)
C97 C98 1.429(4)
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-06-28T20:30:00+03:00
;
 Removed the '_chemical_name_systematic' data item that had an incorrect value.
;
