#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:01:50 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244609 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/92/7239231.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_7239231
loop_
_publ_author_name
'Ghalib, Mohammed'
'Jones, Peter G.'
'Palm, Gottfried J.'
'Heinicke, Joachim W.'
_publ_section_title
;
 Phosphanyl-substituted π-excess σ2P heterocycles: Coordination
 behaviour of 2-di-tert-butylphosphanyl-1-neopentyl-1,3-benzazaphosphole
 towards CuCl, HgCl2 and [Rh(COD)2]BF4
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              17726
_journal_paper_doi               10.1039/c3ra43706j
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C48 H82 Cl4 Hg2 N2 O2 P4'
_chemical_formula_weight         1386.02
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.106(4)
_cell_angle_beta                 97.676(4)
_cell_angle_gamma                103.809(4)
_cell_formula_units_Z            1
_cell_length_a                   9.7769(4)
_cell_length_b                   12.0198(5)
_cell_length_c                   12.1405(5)
_cell_measurement_reflns_used    30244
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.1926
_cell_measurement_theta_min      2.1721
_cell_volume                     1354.99(10)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            74653
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    6.012
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         8087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0178P)²+1.0569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0421
_reflns_number_gt                7556
_reflns_number_total             8087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra43706j.txt
_cod_data_source_block           grecks
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1354.98(10)
_cod_database_code               7239231
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Hg Hg 0.088149(8) 0.041010(7) 0.163980(6) 0.01276(2) Uani 1 1 d .
Cl1 Cl -0.09259(6) -0.07529(5) 0.25242(4) 0.02074(10) Uani 1 1 d .
Cl2 Cl -0.05355(5) 0.13168(4) 0.02733(4) 0.01478(9) Uani 1 1 d .
P1 P 0.34257(5) 0.12518(4) 0.23853(4) 0.00991(9) Uani 1 1 d .
N1 N 0.33177(17) 0.22048(14) 0.46335(14) 0.0109(3) Uani 1 1 d .
C2 C 0.3991(2) 0.22752(17) 0.36976(16) 0.0118(4) Uani 1 1 d .
P3 P 0.57289(6) 0.31603(5) 0.40010(5) 0.01544(10) Uani 1 1 d .
C3A C 0.5579(2) 0.33884(17) 0.54394(17) 0.0133(4) Uani 1 1 d .
C4 C 0.6628(2) 0.40070(18) 0.63634(18) 0.0161(4) Uani 1 1 d .
H4 H 0.7552 0.4393 0.6248 0.019 Uiso 1 1 calc R
C5 C 0.6305(2) 0.40481(18) 0.74309(18) 0.0171(4) Uani 1 1 d .
H5 H 0.7006 0.4468 0.8057 0.021 Uiso 1 1 calc R
C6 C 0.4933(2) 0.34677(18) 0.75996(18) 0.0165(4) Uani 1 1 d .
H6 H 0.4726 0.3509 0.8344 0.020 Uiso 1 1 calc R
C7 C 0.3887(2) 0.28441(18) 0.67201(17) 0.0146(4) Uani 1 1 d .
H7 H 0.2971 0.2452 0.6849 0.018 Uiso 1 1 calc R
C7A C 0.4217(2) 0.28047(17) 0.56199(17) 0.0123(4) Uani 1 1 d .
C8 C 0.1775(2) 0.17271(17) 0.46262(17) 0.0117(4) Uani 1 1 d .
H8A H 0.1658 0.1409 0.5332 0.014 Uiso 1 1 calc R
H8B H 0.1402 0.1073 0.3993 0.014 Uiso 1 1 calc R
C9 C 0.0847(2) 0.26060(18) 0.45147(18) 0.0153(4) Uani 1 1 d .
C10 C 0.0787(3) 0.2984(2) 0.3360(2) 0.0247(5) Uani 1 1 d .
H10A H 0.0324 0.2310 0.2777 0.037 Uiso 1 1 calc R
H10B H 0.1759 0.3319 0.3235 0.037 Uiso 1 1 calc R
H10C H 0.0238 0.3567 0.3326 0.037 Uiso 1 1 calc R
C11 C 0.1387(3) 0.3694(2) 0.54174(19) 0.0217(5) Uani 1 1 d .
H11A H 0.2356 0.4104 0.5341 0.033 Uiso 1 1 calc R
H11B H 0.1400 0.3467 0.6166 0.033 Uiso 1 1 calc R
H11C H 0.0751 0.4206 0.5322 0.033 Uiso 1 1 calc R
C12 C -0.0653(2) 0.1952(2) 0.4663(2) 0.0281(5) Uani 1 1 d .
H12A H -0.1300 0.2458 0.4587 0.042 Uiso 1 1 calc R
H12B H -0.0610 0.1723 0.5412 0.042 Uiso 1 1 calc R
H12C H -0.1006 0.1257 0.4086 0.042 Uiso 1 1 calc R
C13 C 0.4194(2) 0.20007(17) 0.12416(17) 0.0132(4) Uani 1 1 d .
C14 C 0.3347(2) 0.13212(18) 0.00969(17) 0.0148(4) Uani 1 1 d .
H14A H 0.2349 0.1357 0.0036 0.022 Uiso 1 1 calc R
H14B H 0.3388 0.0509 0.0038 0.022 Uiso 1 1 calc R
H14C H 0.3766 0.1665 -0.0512 0.022 Uiso 1 1 calc R
C15 C 0.3916(2) 0.32150(18) 0.13595(19) 0.0183(4) Uani 1 1 d .
H15A H 0.4133 0.3567 0.0696 0.027 Uiso 1 1 calc R
H15B H 0.4527 0.3704 0.2037 0.027 Uiso 1 1 calc R
H15C H 0.2910 0.3146 0.1420 0.027 Uiso 1 1 calc R
C16 C 0.5789(2) 0.20901(19) 0.12496(18) 0.0164(4) Uani 1 1 d .
H16A H 0.5934 0.1309 0.1112 0.025 Uiso 1 1 calc R
H16B H 0.6337 0.2497 0.1984 0.025 Uiso 1 1 calc R
H16C H 0.6114 0.2521 0.0658 0.025 Uiso 1 1 calc R
C17 C 0.4125(2) -0.00303(17) 0.26959(17) 0.0133(4) Uani 1 1 d .
C18 C 0.3231(2) -0.06079(19) 0.35204(19) 0.0197(4) Uani 1 1 d .
H18A H 0.2218 -0.0832 0.3181 0.030 Uiso 1 1 calc R
H18B H 0.3376 -0.0060 0.4220 0.030 Uiso 1 1 calc R
H18C H 0.3531 -0.1300 0.3686 0.030 Uiso 1 1 calc R
C19 C 0.5711(2) 0.0295(2) 0.3225(2) 0.0203(4) Uani 1 1 d .
H19A H 0.5996 -0.0408 0.3373 0.030 Uiso 1 1 calc R
H19B H 0.5864 0.0830 0.3935 0.030 Uiso 1 1 calc R
H19C H 0.6286 0.0670 0.2706 0.030 Uiso 1 1 calc R
C20 C 0.3875(2) -0.08894(19) 0.16046(18) 0.0182(4) Uani 1 1 d .
H20A H 0.4127 -0.1600 0.1772 0.027 Uiso 1 1 calc R
H20B H 0.4472 -0.0541 0.1085 0.027 Uiso 1 1 calc R
H20C H 0.2866 -0.1079 0.1257 0.027 Uiso 1 1 calc R
C92 C 0.9843(3) 0.3602(2) 0.8300(2) 0.0259(5) Uani 1 1 d .
H92A H 0.9666 0.3080 0.7569 0.031 Uiso 1 1 calc R
H92B H 0.9114 0.3279 0.8749 0.031 Uiso 1 1 calc R
C93 C 1.1326(3) 0.3710(2) 0.8924(3) 0.0430(8) Uani 1 1 d .
H93A H 1.1278 0.3322 0.9596 0.052 Uiso 1 1 calc R
H93B H 1.1889 0.3357 0.8430 0.052 Uiso 1 1 calc R
C94 C 1.1961(4) 0.4946(3) 0.9248(4) 0.0607(12) Uani 1 1 d .
H94A H 1.2977 0.5141 0.9155 0.073 Uiso 1 1 calc R
H94B H 1.1907 0.5197 1.0046 0.073 Uiso 1 1 calc R
C95 C 1.1137(3) 0.5527(2) 0.8502(3) 0.0337(6) Uani 1 1 d .
H95A H 1.1047 0.6260 0.8920 0.040 Uiso 1 1 calc R
H95B H 1.1621 0.5707 0.7855 0.040 Uiso 1 1 calc R
O91 O 0.97728(18) 0.47456(16) 0.81239(17) 0.0331(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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
Cl1 Hg P1 128.369(18) .
Cl1 Hg Cl2 103.925(18) .
P1 Hg Cl2 122.719(16) .
Cl1 Hg Cl2 95.042(17) 2
P1 Hg Cl2 110.108(16) 2
Cl2 Hg Cl2 83.267(16) 2
Hg Cl2 Hg 96.732(16) 2
C2 P1 C17 104.17(9) .
C2 P1 C13 107.83(9) .
C17 P1 C13 114.64(9) .
C2 P1 Hg 120.53(6) .
C17 P1 Hg 104.40(6) .
C13 P1 Hg 105.67(6) .
C2 N1 C7A 112.40(16) .
C2 N1 C8 126.44(16) .
C7A N1 C8 120.48(16) .
N1 C2 P3 113.40(14) .
N1 C2 P1 124.91(14) .
P3 C2 P1 119.13(11) .
C2 P3 C3A 89.64(9) .
C7A C3A C4 119.81(19) .
C7A C3A P3 111.40(15) .
C4 C3A P3 128.73(16) .
C5 C4 C3A 119.61(19) .
C4 C5 C6 120.03(19) .
C7 C6 C5 122.06(19) .
C6 C7 C7A 117.94(19) .
N1 C7A C3A 113.05(17) .
N1 C7A C7 126.39(18) .
C3A C7A C7 120.55(18) .
N1 C8 C9 115.29(16) .
C10 C9 C11 108.45(19) .
C10 C9 C12 109.88(19) .
C11 C9 C12 109.06(18) .
C10 C9 C8 111.17(17) .
C11 C9 C8 112.83(17) .
C12 C9 C8 105.39(17) .
C16 C13 C14 108.65(16) .
C16 C13 C15 110.66(17) .
C14 C13 C15 107.16(17) .
C16 C13 P1 114.55(14) .
C14 C13 P1 107.97(13) .
C15 C13 P1 107.57(13) .
C20 C17 C19 109.61(17) .
C20 C17 C18 108.86(17) .
C19 C17 C18 109.06(17) .
C20 C17 P1 108.85(14) .
C19 C17 P1 113.94(14) .
C18 C17 P1 106.37(13) .
O91 C92 C93 107.0(2) .
C94 C93 C92 105.2(2) .
C93 C94 C95 106.6(2) .
O91 C95 C94 106.7(2) .
C95 O91 C92 109.23(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg Cl1 2.4348(5) .
Hg P1 2.4496(5) .
Hg Cl2 2.5325(5) .
Hg Cl2 2.8424(5) 2
Cl2 Hg 2.8424(5) 2
P1 C2 1.820(2) .
P1 C17 1.887(2) .
P1 C13 1.889(2) .
N1 C2 1.389(2) .
N1 C7A 1.389(3) .
N1 C8 1.479(2) .
C2 P3 1.740(2) .
P3 C3A 1.765(2) .
C3A C7A 1.409(3) .
C3A C4 1.409(3) .
C4 C5 1.372(3) .
C5 C6 1.411(3) .
C6 C7 1.376(3) .
C7 C7A 1.413(3) .
C8 C9 1.555(3) .
C9 C10 1.524(3) .
C9 C11 1.533(3) .
C9 C12 1.535(3) .
C13 C16 1.536(3) .
C13 C14 1.540(3) .
C13 C15 1.540(3) .
C17 C20 1.528(3) .
C17 C19 1.534(3) .
C17 C18 1.537(3) .
C92 O91 1.433(3) .
C92 C93 1.512(4) .
C93 C94 1.448(4) .
C94 C95 1.478(4) .
C95 O91 1.416(3) .
