#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/58/7055806.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_7055806
loop_
_publ_author_name
'Shamsutdinova, Nataliya'
'Strelnik, Igor D.'
'Musina, Elvira I.'
'Gerasimova, Tatiana'
'Katsyuba, Sergey'
'Babaev, Vasily'
'Krivolapov, Dmitry'
'Litvinov, Igor'
'Mustafina, Asiya'
'Karasik, Andrey A.'
'Sinyashin, Oleg Geroldovich'
_publ_section_title
;
 “Host-guest” binding of luminescent dinuclear Au(I) complex
 based on cyclic diphosphine with organic substrates as a reason for
 luminescence tuneability
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              9853
_journal_page_last               9861
_journal_paper_doi               10.1039/C6NJ02277D
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C28 H30 Au2 Cl2 N4 P2, C2 H3 N'
_chemical_formula_sum            'C30 H33 Au2 Cl2 N5 P2'
_chemical_formula_weight         990.39
_chemical_name_systematic
;
dichloro(1,5-bis(p-tolyl)-3,7-bis(pyridine-2-yl)-1,5-diaza-3,7-
diphosphacyclooctane)gold(I) acetonitrile solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-07-20 deposited with the CCDC.
2016-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.588(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.270(12)
_cell_length_b                   18.845(11)
_cell_length_c                   20.136(12)
_cell_measurement_reflns_used    6055
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.28
_cell_volume                     6689(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0879
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21538
_diffrn_reflns_theta_full        25.54
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    9.046
_exptl_absorpt_correction_T_max  0.7730
_exptl_absorpt_correction_T_min  0.4648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.586
_refine_diff_density_min         -2.553
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1214P)²+4.8587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.2032
_reflns_number_gt                4025
_reflns_number_total             6194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj02277d2.cif
_cod_data_source_block           s63_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7055806
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+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
Au1 Au 0.47755(3) 0.32123(3) 0.31907(3) 0.0519(2) Uani 1 1 d .
Au2 Au 0.47437(3) 0.21526(3) 0.54674(3) 0.0550(2) Uani 1 1 d .
P1 P 0.5857(2) 0.36275(17) 0.41427(19) 0.0448(8) Uani 1 1 d .
Cl1 Cl 0.3606(2) 0.2850(2) 0.2233(2) 0.0680(11) Uani 1 1 d .
P2 P 0.5832(2) 0.27317(19) 0.6076(2) 0.0494(8) Uani 1 1 d .
Cl2 Cl 0.3608(3) 0.1561(2) 0.4919(2) 0.0796(12) Uani 1 1 d .
N1 N 0.6373(7) 0.2434(5) 0.5073(6) 0.050(3) Uani 1 1 d .
C8 C 0.6096(8) 0.1778(6) 0.4695(8) 0.049(3) Uani 1 1 d .
C7 C 0.6618(8) 0.2982(7) 0.4732(8) 0.050(3) Uani 1 1 d .
H7A H 0.6794 0.2758 0.4414 0.061 Uiso 1 1 calc R
H7B H 0.7042 0.3237 0.5135 0.061 Uiso 1 1 calc R
C22 C 0.4529(8) 0.4028(7) 0.4794(8) 0.050(3) Uani 1 1 d .
C1 C 0.5742(8) 0.4208(6) 0.4823(7) 0.047(3) Uani 1 1 d .
H1A H 0.6244 0.4329 0.5234 0.056 Uiso 1 1 calc R
H1B H 0.5505 0.4646 0.4560 0.056 Uiso 1 1 calc R
N3 N 0.5313(6) 0.3938(6) 0.5156(6) 0.050(3) Uani 1 1 d .
C27 C 0.4109(9) 0.3863(7) 0.5177(9) 0.060(4) Uani 1 1 d .
H27 H 0.4358 0.3673 0.5667 0.072 Uiso 1 1 calc R
C16 C 0.6267(9) 0.2656(8) 0.7110(7) 0.055(3) Uani 1 1 d .
C15 C 0.6599(8) 0.2510(7) 0.5872(7) 0.051(3) Uani 1 1 d .
H15A H 0.6984 0.2877 0.6089 0.061 Uiso 1 1 calc R
H15B H 0.6832 0.2069 0.6130 0.061 Uiso 1 1 calc R
C23 C 0.4120(8) 0.4312(8) 0.4069(8) 0.057(4) Uani 1 1 d .
H23 H 0.4369 0.4425 0.3799 0.068 Uiso 1 1 calc R
N4 N 0.6992(10) 0.2444(8) 0.7582(8) 0.090(5) Uani 1 1 d .
C21 C 0.5729(9) 0.3707(8) 0.5948(8) 0.060(4) Uani 1 1 d .
H21A H 0.5471 0.3884 0.6212 0.072 Uiso 1 1 calc R
H21B H 0.6231 0.3918 0.6188 0.072 Uiso 1 1 calc R
C2 C 0.6339(8) 0.4297(7) 0.3853(7) 0.048(3) Uani 1 1 d .
C24 C 0.3348(9) 0.4430(8) 0.3736(9) 0.069(4) Uani 1 1 d .
H24 H 0.3094 0.4616 0.3244 0.082 Uiso 1 1 calc R
C26 C 0.3357(10) 0.3982(8) 0.4832(11) 0.072(5) Uani 1 1 d .
H26 H 0.3102 0.3855 0.5092 0.087 Uiso 1 1 calc R
C6 C 0.7051(8) 0.4410(8) 0.4287(10) 0.071(5) Uani 1 1 d .
H6 H 0.7336 0.4132 0.4717 0.086 Uiso 1 1 calc R
C10 C 0.5657(9) 0.0577(8) 0.4699(9) 0.066(4) Uani 1 1 d .
H10 H 0.5546 0.0219 0.4946 0.079 Uiso 1 1 calc R
C9 C 0.5928(9) 0.1199(8) 0.5054(8) 0.061(4) Uani 1 1 d .
H9 H 0.6009 0.1258 0.5548 0.073 Uiso 1 1 calc R
C20 C 0.5809(8) 0.2832(9) 0.7357(7) 0.061(4) Uani 1 1 d .
H20 H 0.5318 0.2981 0.7017 0.073 Uiso 1 1 calc R
C13 C 0.5979(9) 0.1657(8) 0.3988(8) 0.060(4) Uani 1 1 d .
H13 H 0.6082 0.2016 0.3735 0.072 Uiso 1 1 calc R
C12 C 0.5706(10) 0.1006(9) 0.3621(9) 0.070(4) Uani 1 1 d .
H12 H 0.5634 0.0940 0.3132 0.084 Uiso 1 1 calc R
C11 C 0.5541(9) 0.0458(8) 0.3970(10) 0.069(4) Uani 1 1 d .
C25 C 0.2934(9) 0.4285(8) 0.4103(10) 0.067(4) Uani 1 1 d .
C18 C 0.6754(11) 0.2563(11) 0.8611(9) 0.083(5) Uani 1 1 d .
H18 H 0.6886 0.2502 0.9121 0.100 Uiso 1 1 calc R
C19 C 0.6044(10) 0.2797(11) 0.8093(10) 0.086(6) Uani 1 1 d .
H19 H 0.5716 0.2937 0.8268 0.103 Uiso 1 1 calc R
C17 C 0.7274(10) 0.2416(10) 0.8379(9) 0.075(5) Uani 1 1 d .
H17 H 0.7776 0.2305 0.8723 0.091 Uiso 1 1 calc R
C28 C 0.2095(9) 0.4438(12) 0.3740(13) 0.106(7) Uani 1 1 d .
H28A H 0.2023 0.4921 0.3842 0.159 Uiso 1 1 calc R
H28B H 0.1871 0.4125 0.3949 0.159 Uiso 1 1 calc R
H28C H 0.1859 0.4367 0.3198 0.159 Uiso 1 1 calc R
C14 C 0.5210(12) -0.0238(9) 0.3560(12) 0.106(7) Uani 1 1 d .
H14A H 0.4863 -0.0146 0.3030 0.159 Uiso 1 1 calc R
H14B H 0.4945 -0.0468 0.3785 0.159 Uiso 1 1 calc R
H14C H 0.5612 -0.0539 0.3606 0.159 Uiso 1 1 calc R
N2 N 0.5884(10) 0.4680(9) 0.3251(10) 0.118(7) Uani 1 1 d .
C4 C 0.6944(17) 0.5361(12) 0.3458(16) 0.114(8) Uani 1 1 d .
H4 H 0.7163 0.5730 0.3327 0.137 Uiso 1 1 calc R
C5 C 0.7373(12) 0.4937(12) 0.4104(18) 0.119(9) Uani 1 1 d .
H5 H 0.7890 0.5025 0.4409 0.143 Uiso 1 1 calc R
C3 C 0.6242(16) 0.5218(12) 0.3059(12) 0.132(11) Uani 1 1 d .
H3 H 0.5950 0.5481 0.2619 0.159 Uiso 1 1 calc R
C50 C 0.3129(12) 0.1139(10) 0.2511(15) 0.084(5) Uani 1 1 d .
C51 C 0.3773(13) 0.1270(14) 0.3262(12) 0.119(8) Uani 1 1 d .
H51A H 0.4157 0.1522 0.3210 0.179 Uiso 1 1 calc R
H51B H 0.3975 0.0826 0.3515 0.179 Uiso 1 1 calc R
H51C H 0.3614 0.1549 0.3557 0.179 Uiso 1 1 calc R
N5 N 0.2642(11) 0.1059(10) 0.1919(13) 0.126(8) 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'
Au Au -2.0133 8.8022 '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
P1 Au1 Cl1 175.28(13) .
P1 Au1 Au1 99.26(10) 2_655
Cl1 Au1 Au1 83.89(10) 2_655
P2 Au2 Cl2 175.61(15) .
C1 P1 C2 96.2(6) .
C1 P1 C7 106.4(6) .
C2 P1 C7 104.2(6) .
C1 P1 Au1 114.5(5) .
C2 P1 Au1 114.6(4) .
C7 P1 Au1 118.3(5) .
C16 P2 C15 104.6(7) .
C16 P2 C21 101.2(7) .
C15 P2 C21 104.1(7) .
C16 P2 Au2 112.5(5) .
C15 P2 Au2 119.0(5) .
C21 P2 Au2 113.5(5) .
C8 N1 C15 120.6(11) .
C8 N1 C7 120.2(10) .
C15 N1 C7 117.4(11) .
C13 C8 N1 122.3(12) .
C13 C8 C9 116.3(13) .
N1 C8 C9 121.4(12) .
N1 C7 P1 113.3(9) .
C23 C22 N3 122.3(12) .
C23 C22 C27 116.4(13) .
N3 C22 C27 121.2(13) .
N3 C1 P1 117.6(9) .
C22 N3 C1 120.8(11) .
C22 N3 C21 120.3(11) .
C1 N3 C21 117.7(11) .
C26 C27 C22 120.5(15) .
C20 C16 N4 122.7(13) .
C20 C16 P2 112.6(11) .
N4 C16 P2 124.7(12) .
N1 C15 P2 115.5(10) .
C24 C23 C22 121.3(14) .
C16 N4 C17 119.8(16) .
N3 C21 P2 114.4(10) .
C6 C2 N2 125.2(14) .
C6 C2 P1 119.3(11) .
N2 C2 P1 115.0(11) .
C23 C24 C25 123.1(15) .
C27 C26 C25 123.9(15) .
C2 C6 C5 118.3(18) .
C9 C10 C11 121.2(14) .
C10 C9 C8 122.0(13) .
C16 C20 C19 119.4(14) .
C8 C13 C12 121.7(13) .
C11 C12 C13 121.3(14) .
C12 C11 C10 117.5(15) .
C12 C11 C14 121.5(16) .
C10 C11 C14 120.9(16) .
C24 C25 C26 114.7(15) .
C24 C25 C28 122.4(17) .
C26 C25 C28 122.9(16) .
C19 C18 C17 120.0(15) .
C20 C19 C18 122.3(15) .
C18 C17 N4 115.5(16) .
C2 N2 C3 115.2(17) .
C3 C4 C5 116.9(19) .
C6 C5 C4 121(2) .
C4 C3 N2 123(2) .
N5 C50 C51 177(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.223(4) .
Au1 Cl1 2.300(4) .
Au1 Au1 3.3265(19) 2_655
Au2 P2 2.212(4) .
Au2 Cl2 2.292(4) .
P1 C1 1.855(12) .
P1 C2 1.858(13) .
P1 C7 1.860(13) .
P2 C16 1.821(13) .
P2 C15 1.842(14) .
P2 C21 1.853(15) .
N1 C8 1.415(17) .
N1 C15 1.445(16) .
N1 C7 1.457(17) .
C8 C13 1.343(19) .
C8 C9 1.440(18) .
C22 C23 1.383(19) .
C22 N3 1.394(16) .
C22 C27 1.437(18) .
C1 N3 1.429(16) .
N3 C21 1.454(17) .
C27 C26 1.34(2) .
C16 C20 1.295(19) .
C16 N4 1.36(2) .
C23 C24 1.38(2) .
N4 C17 1.41(2) .
C2 C6 1.284(19) .
C2 N2 1.32(2) .
C24 C25 1.39(2) .
C26 C25 1.41(2) .
C6 C5 1.34(3) .
C10 C9 1.34(2) .
C10 C11 1.38(2) .
C20 C19 1.32(2) .
C13 C12 1.40(2) .
C12 C11 1.38(2) .
C11 C14 1.52(2) .
C25 C28 1.51(2) .
C18 C19 1.37(2) .
C18 C17 1.38(2) .
N2 C3 1.41(3) .
C4 C3 1.27(3) .
C4 C5 1.40(3) .
C50 N5 1.12(3) .
C50 C51 1.45(3) .
