#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/58/7055805.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_7055805
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 H6 O S'
_chemical_formula_sum            'C60 H72 Au4 Cl4 N8 O2 P4 S2'
_chemical_formula_weight         2054.92
_chemical_name_systematic
'dichloro(1,5-bis(p-tolyl)-3,7-bis(pyridine-2-yl)-1,5-diaza-3,7-diphosphacyclooctane)gold(I) dimethylsulfoxyde solvate'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 97.285(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   8.9621(12)
_cell_length_b                   10.9006(15)
_cell_length_c                   17.225(2)
_cell_measurement_reflns_used    5106
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.22
_cell_volume                     1669.2(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12508
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    9.129
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.977
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0453P)²+2.6967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                2765
_reflns_number_total             3289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj02277d2.cif
_cod_data_source_block           s38_3f
_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      'P 2/c'
_cod_database_code               7055805
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
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.28883(3) 0.66155(2) 0.822532(15) 0.02675(11) Uani 1 1 d . . .
P1 P 0.23184(17) 0.46456(14) 0.80531(9) 0.0185(3) Uani 1 1 d . . .
Cl1 Cl 0.3484(2) 0.86172(17) 0.85100(14) 0.0479(5) Uani 1 1 d . . .
C7 C 0.1867(7) 0.4065(6) 0.7047(4) 0.0213(13) Uani 1 1 d . . .
H7A H 0.2765 0.4110 0.6788 0.026 Uiso 1 1 calc R . .
H7B H 0.1585 0.3208 0.7070 0.026 Uiso 1 1 calc R . .
C9 C 0.2402(7) 0.6305(6) 0.6229(4) 0.0258(14) Uani 1 1 d . . .
H9 H 0.3177 0.5952 0.6565 0.031 Uiso 1 1 calc R . .
N1 N 0.0661(5) 0.4727(5) 0.6578(3) 0.0195(11) Uani 1 1 d . . .
C2 C 0.3790(6) 0.3608(6) 0.8500(4) 0.0228(14) Uani 1 1 d . . .
C5 C 0.4909(12) 0.1680(7) 0.8631(9) 0.080(4) Uani 1 1 d . . .
H5 H 0.5005 0.0877 0.8463 0.096 Uiso 1 1 calc R . .
C4 C 0.5806(10) 0.2098(11) 0.9293(7) 0.071(4) Uani 1 1 d . . .
H4 H 0.6503 0.1579 0.9572 0.085 Uiso 1 1 calc R . .
N2 N 0.4672(7) 0.4046(7) 0.9143(4) 0.0449(17) Uani 1 1 d . . .
C6 C 0.3877(8) 0.2455(7) 0.8222(5) 0.042(2) Uani 1 1 d . . .
H6 H 0.3268 0.2195 0.7774 0.050 Uiso 1 1 calc R . .
C3 C 0.5655(10) 0.3252(10) 0.9524(5) 0.058(3) Uani 1 1 d . . .
H3 H 0.6258 0.3522 0.9971 0.070 Uiso 1 1 calc R . .
C8 C 0.0981(6) 0.5779(6) 0.6160(3) 0.0179(12) Uani 1 1 d . . .
C1 C -0.0769(6) 0.4102(6) 0.6421(4) 0.0209(13) Uani 1 1 d . . .
H1A H -0.0603 0.3240 0.6544 0.025 Uiso 1 1 calc R . .
H1B H -0.1101 0.4159 0.5864 0.025 Uiso 1 1 calc R . .
C12 C 0.0176(7) 0.7386(6) 0.5227(4) 0.0256(14) Uani 1 1 d . . .
H12 H -0.0593 0.7755 0.4894 0.031 Uiso 1 1 calc R . .
C13 C -0.0150(7) 0.6339(6) 0.5631(4) 0.0255(14) Uani 1 1 d . . .
H13 H -0.1113 0.6006 0.5555 0.031 Uiso 1 1 calc R . .
C11 C 0.1607(7) 0.7909(6) 0.5299(4) 0.0259(14) Uani 1 1 d . . .
C10 C 0.2692(7) 0.7341(6) 0.5809(4) 0.0249(14) Uani 1 1 d . . .
H10 H 0.3659 0.7665 0.5875 0.030 Uiso 1 1 calc R . .
C14 C 0.1937(8) 0.9029(7) 0.4837(4) 0.0362(17) Uani 1 1 d . . .
H14A H 0.1660 0.8874 0.4289 0.054 Uiso 1 1 calc R . .
H14B H 0.2992 0.9213 0.4933 0.054 Uiso 1 1 calc R . .
H14C H 0.1370 0.9712 0.4994 0.054 Uiso 1 1 calc R . .
S50 S 0.0647(4) 1.0519(3) 0.77048(19) 0.0281(7) Uani 0.50 1 d P A -1
C50 C 0.0713(12) 0.9564(9) 0.6875(5) 0.071(3) Uani 1 1 d . A -1
H50A H 0.1674 0.9650 0.6690 0.106 Uiso 1 1 calc R A -1
H50B H -0.0067 0.9802 0.6469 0.106 Uiso 1 1 calc R A -1
H50C H 0.0568 0.8725 0.7018 0.106 Uiso 1 1 calc R A -1
O50 O 0.0000 1.1586(7) 0.7500 0.084(4) Uani 1 2 d S . .
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'
S S 0.1246 0.1234 '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_1
_geom_angle_site_symmetry_3
P1 Au1 Cl1 175.33(7) . .
C2 P1 C7 104.1(3) . .
C2 P1 C1 98.1(3) . 2_556
C7 P1 C1 105.2(3) . 2_556
C2 P1 Au1 113.6(2) . .
C7 P1 Au1 118.6(2) . .
C1 P1 Au1 114.8(2) 2_556 .
N1 C7 P1 114.3(4) . .
C10 C9 C8 121.6(6) . .
C8 N1 C1 121.6(5) . .
C8 N1 C7 120.2(5) . .
C1 N1 C7 116.6(5) . .
C6 C2 N2 124.2(6) . .
C6 C2 P1 119.7(5) . .
N2 C2 P1 116.0(5) . .
C6 C5 C4 120.1(9) . .
C3 C4 C5 119.1(8) . .
C3 N2 C2 116.6(8) . .
C2 C6 C5 116.9(8) . .
C4 C3 N2 123.2(9) . .
C9 C8 N1 122.6(5) . .
C9 C8 C13 116.9(6) . .
N1 C8 C13 120.5(5) . .
N1 C1 P1 117.4(4) . 2_556
C13 C12 C11 122.7(6) . .
C12 C13 C8 120.0(6) . .
C10 C11 C12 116.2(6) . .
C10 C11 C14 122.2(6) . .
C12 C11 C14 121.6(6) . .
C11 C10 C9 122.5(6) . .
O50 S50 C50 111.0(4) . .
S50 O50 S50 57.6(4) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.2184(16) .
Au1 Cl1 2.2847(19) .
P1 C2 1.832(6) .
P1 C7 1.841(6) .
P1 C1 1.849(6) 2_556
C7 N1 1.456(8) .
C9 C10 1.383(9) .
C9 C8 1.387(9) .
N1 C8 1.403(8) .
N1 C1 1.446(7) .
C2 C6 1.351(9) .
C2 N2 1.363(9) .
C5 C6 1.379(14) .
C5 C4 1.386(17) .
C4 C3 1.331(15) .
N2 C3 1.345(11) .
C8 C13 1.413(9) .
C1 P1 1.849(6) 2_556
C12 C13 1.387(9) .
C12 C11 1.395(9) .
C11 C10 1.372(9) .
C11 C14 1.507(9) .
S50 O50 1.327(7) .
S50 C50 1.774(9) .
O50 S50 1.327(7) 2_556
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139177596
