#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:18:46 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/96/7059668.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_7059668
loop_
_publ_author_name
'Ling, Irene'
'Skelton, Brian W.'
'Sobolev, Alexandre N.'
'Alias, Yatimah'
'Khor, Zong Chin'
'Raston, Colin L.'
_publ_section_title
;
 Effect of anions on the solid-state interplay of symmetric and
 unsymmetric phosphonium cations
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10220
_journal_page_last               10228
_journal_paper_doi               10.1039/D0NJ01975E
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C24 H20 P, C4 N3'
_chemical_formula_sum            'C28 H20 N3 P'
_chemical_formula_weight         429.44
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_Hall           '-P 2a 2ac'
_space_group_name_H-M_alt        'P c c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-12-02 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4408(2)
_cell_length_b                   6.7914(1)
_cell_length_c                   18.9369(2)
_cell_measurement_reflns_used    11529
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.218
_cell_measurement_theta_min      4.657
_cell_volume                     2243.03(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0858909
_diffrn_orient_matrix_UB_12      -0.0463237
_diffrn_orient_matrix_UB_13      -0.0094348
_diffrn_orient_matrix_UB_21      -0.0016776
_diffrn_orient_matrix_UB_22      -0.1274419
_diffrn_orient_matrix_UB_23      0.0672473
_diffrn_orient_matrix_UB_31      -0.0206871
_diffrn_orient_matrix_UB_32      -0.1818589
_diffrn_orient_matrix_UB_33      -0.0447401
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19058
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.312
_diffrn_reflns_theta_max         67.312
_diffrn_reflns_theta_min         5.072
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       needle
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0650P)²+0.8100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1862
_reflns_number_total             2015
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01975e1.cif
_cod_data_source_block           160808o
_cod_depositor_comments
;Adding full bibliography for 7059666--7059672.cif.

 Adding full bibliography for 7059666--7059672.cif.
;
_cod_database_code               7059668
_shelx_shelxl_version_number     2018/3
_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_min   0.724
_shelx_estimated_absorpt_t_max   0.897
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.000000 0.53541(7) 0.250000 0.02691(18) Uani 1 2 d S T P . .
C111 C 0.06264(8) 0.37891(19) 0.30005(7) 0.0286(3) Uani 1 1 d . . . . .
C112 C 0.14197(8) 0.3914(2) 0.29483(7) 0.0323(3) Uani 1 1 d . . . . .
H112 H 0.164998 0.483963 0.263758 0.039 Uiso 1 1 calc R U . . .
C113 C 0.18724(9) 0.2671(2) 0.33558(8) 0.0383(4) Uani 1 1 d . . . . .
H113 H 0.241511 0.275733 0.332692 0.046 Uiso 1 1 calc R U . . .
C114 C 0.15386(9) 0.1311(2) 0.38024(8) 0.0382(4) Uani 1 1 d . . . . .
H114 H 0.185250 0.047893 0.408350 0.046 Uiso 1 1 calc R U . . .
C115 C 0.07479(9) 0.1156(2) 0.38420(7) 0.0363(3) Uani 1 1 d . . . . .
H115 H 0.052041 0.020102 0.414275 0.044 Uiso 1 1 calc R U . . .
C116 C 0.02902(8) 0.2391(2) 0.34442(7) 0.0340(3) Uani 1 1 d . . . . .
H116 H -0.025220 0.228961 0.347222 0.041 Uiso 1 1 calc R U . . .
C121 C 0.05425(8) 0.69009(19) 0.19146(7) 0.0307(3) Uani 1 1 d . . . . .
C122 C 0.10245(8) 0.8322(2) 0.22095(8) 0.0375(3) Uani 1 1 d . . . . .
H122 H 0.105924 0.845739 0.270777 0.045 Uiso 1 1 calc R U . . .
C123 C 0.14514(9) 0.9533(2) 0.17725(10) 0.0467(4) Uani 1 1 d . . . . .
H123 H 0.178235 1.049714 0.197078 0.056 Uiso 1 1 calc R U . . .
C124 C 0.13963(10) 0.9341(2) 0.10484(10) 0.0509(5) Uani 1 1 d . . . . .
H124 H 0.168974 1.017512 0.074988 0.061 Uiso 1 1 calc R U . . .
C125 C 0.09180(10) 0.7946(3) 0.07561(9) 0.0485(4) Uani 1 1 d . . . . .
H125 H 0.088542 0.782178 0.025729 0.058 Uiso 1 1 calc R U . . .
C126 C 0.04834(8) 0.6721(2) 0.11856(8) 0.0381(4) Uani 1 1 d . . . . .
H126 H 0.014959 0.576989 0.098342 0.046 Uiso 1 1 calc R U . . .
C1 C 0.250000 0.500000 0.52175(11) 0.0361(5) Uani 1 2 d S T P . .
N11 N 0.250000 0.500000 0.65667(10) 0.0633(7) Uani 1 2 d S T P . .
C11 C 0.250000 0.500000 0.59608(11) 0.0422(5) Uani 1 2 d S T P . .
C12 C 0.19059(10) 0.5964(2) 0.48541(8) 0.0407(4) Uani 1 1 d . . . . .
N12 N 0.14121(10) 0.6776(2) 0.45688(9) 0.0621(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 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
C111 P1 C111 107.38(8) . 3 ?
C111 P1 C121 109.93(6) . 3 ?
C111 P1 C121 110.58(6) 3 3 ?
C111 P1 C121 110.58(6) . . ?
C111 P1 C121 109.93(6) 3 . ?
C121 P1 C121 108.43(9) 3 . ?
C112 C111 C116 120.16(13) . . ?
C112 C111 P1 122.15(10) . . ?
C116 C111 P1 117.68(11) . . ?
C111 C112 C113 119.26(13) . . ?
C114 C113 C112 120.46(13) . . ?
C113 C114 C115 120.24(14) . . ?
C116 C115 C114 119.98(14) . . ?
C115 C116 C111 119.88(13) . . ?
C126 C121 C122 120.18(13) . . ?
C126 C121 P1 121.50(11) . . ?
C122 C121 P1 118.32(11) . . ?
C123 C122 C121 119.71(15) . . ?
C124 C123 C122 120.00(16) . . ?
C125 C124 C123 120.40(14) . . ?
C124 C125 C126 120.46(15) . . ?
C125 C126 C121 119.25(15) . . ?
C12 C1 C12 121.38(19) 2_565 . ?
C12 C1 C11 119.31(9) 2_565 . ?
C12 C1 C11 119.31(9) . . ?
N11 C11 C1 180.0 . . ?
N12 C12 C1 178.51(18) . . ?
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
P1 C111 1.7949(13) . ?
P1 C111 1.7950(13) 3 ?
P1 C121 1.7965(13) 3 ?
P1 C121 1.7966(13) . ?
C111 C112 1.390(2) . ?
C111 C116 1.3969(19) . ?
C112 C113 1.390(2) . ?
C113 C114 1.381(2) . ?
C114 C115 1.385(2) . ?
C115 C116 1.381(2) . ?
C121 C126 1.390(2) . ?
C121 C122 1.397(2) . ?
C122 C123 1.384(2) . ?
C123 C124 1.381(3) . ?
C124 C125 1.378(3) . ?
C125 C126 1.389(2) . ?
C1 C12 1.4057(19) 2_565 ?
C1 C12 1.4057(19) . ?
C1 C11 1.407(3) . ?
N11 C11 1.147(3) . ?
C12 N12 1.157(2) . ?
