#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:59:20 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232284 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/73/4347355.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_4347355
loop_
_publ_author_name
'Chen, Jin'
'Teng, Teng'
'Kang, Liju'
'Chen, Xu-Lin'
'Wu, Xiao-Yuan'
'Yu, Rongmin'
'Lu, Can-Zhong'
_publ_section_title
;
 Highly Efficient Thermally Activated Delayed Fluorescence in Dinuclear
 Ag(I) Complexes with a Bis-Bidentate Tetraphosphane Bridging Ligand.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9528
_journal_page_last               9536
_journal_paper_doi               10.1021/acs.inorgchem.6b00068
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C90 H72 Ag2 Br2 P6'
_chemical_formula_weight         1714.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                100.985(3)
_cell_angle_beta                 109.494(4)
_cell_angle_gamma                101.165(3)
_cell_formula_units_Z            1
_cell_length_a                   11.5439(5)
_cell_length_b                   12.3705(3)
_cell_length_c                   15.2295(6)
_cell_measurement_reflns_used    8973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3560
_cell_measurement_theta_min      3.1650
_cell_volume                     1933.29(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13185
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.319
_diffrn_reflns_theta_min         3.203
_exptl_absorpt_coefficient_mu    6.798
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       block
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0370P)²+0.9258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7371
_reflns_number_total             7840
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00068_si_003.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        1933.29(13)
_cod_database_code               4347355
_shelx_shelxl_version_number     2014/7
_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   0.281
_shelx_estimated_absorpt_t_max   0.773
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_refinement_flags_adp
Ag1 Ag 0.32954(2) 0.34120(2) 0.68048(2) 0.01494(5) Uani 1 1 d . .
Br1 Br 0.14436(2) 0.40467(2) 0.72869(2) 0.02071(6) Uani 1 1 d . .
P1 P 0.42003(5) 0.26800(4) 0.82805(3) 0.01302(10) Uani 1 1 d . .
P2 P 0.50926(5) 0.51424(4) 0.79210(3) 0.01216(10) Uani 1 1 d . .
P3 P 0.27649(5) 0.23389(4) 0.51639(3) 0.01238(10) Uani 1 1 d . .
C1 C 0.46597(18) 0.39877(17) 0.92554(14) 0.0120(4) Uani 1 1 d . .
C2 C 0.50346(18) 0.50629(17) 0.90951(14) 0.0122(4) Uani 1 1 d . .
C3 C 0.46264(18) 0.39465(17) 1.01559(14) 0.0126(4) Uani 1 1 d . .
H3A H 0.4365 0.3222 1.0261 0.015 Uiso 1 1 calc R U
C4 C 0.5711(2) 0.23226(18) 0.84796(17) 0.0203(4) Uani 1 1 d . .
C5 C 0.5879(3) 0.1753(2) 0.7669(2) 0.0330(6) Uani 1 1 d . .
H5A H 0.5214 0.1552 0.7046 0.040 Uiso 1 1 calc R U
C6 C 0.7023(4) 0.1478(3) 0.7771(3) 0.0561(11) Uani 1 1 d . .
H6A H 0.7138 0.1090 0.7218 0.067 Uiso 1 1 calc R U
C7 C 0.7991(3) 0.1769(3) 0.8677(4) 0.0588(11) Uani 1 1 d . .
H7A H 0.8769 0.1578 0.8746 0.071 Uiso 1 1 calc R U
C8 C 0.7834(3) 0.2334(3) 0.9479(3) 0.0483(9) Uani 1 1 d . .
H8A H 0.8505 0.2531 1.0099 0.058 Uiso 1 1 calc R U
C9 C 0.6701(2) 0.2619(2) 0.9390(2) 0.0307(5) Uani 1 1 d . .
H9A H 0.6600 0.3015 0.9947 0.037 Uiso 1 1 calc R U
C10 C 0.32690(19) 0.16070(17) 0.86404(14) 0.0151(4) Uani 1 1 d . .
C11 C 0.3794(2) 0.09476(19) 0.92291(17) 0.0226(4) Uani 1 1 d . .
H11A H 0.4689 0.1039 0.9463 0.027 Uiso 1 1 calc R U
C12 C 0.3012(2) 0.0156(2) 0.94761(18) 0.0263(5) Uani 1 1 d . .
H12A H 0.3378 -0.0283 0.9885 0.032 Uiso 1 1 calc R U
C13 C 0.1715(2) 0.0008(2) 0.91306(19) 0.0308(5) Uani 1 1 d . .
H13A H 0.1183 -0.0528 0.9303 0.037 Uiso 1 1 calc R U
C14 C 0.1184(2) 0.0646(3) 0.8529(2) 0.0406(7) Uani 1 1 d . .
H14A H 0.0285 0.0534 0.8282 0.049 Uiso 1 1 calc R U
C15 C 0.1956(2) 0.1446(2) 0.82844(19) 0.0310(5) Uani 1 1 d . .
H15A H 0.1585 0.1881 0.7874 0.037 Uiso 1 1 calc R U
C16 C 0.5067(2) 0.66133(17) 0.79336(14) 0.0156(4) Uani 1 1 d . .
C17 C 0.6103(2) 0.74417(19) 0.79781(16) 0.0214(4) Uani 1 1 d . .
H17A H 0.6884 0.7263 0.8034 0.026 Uiso 1 1 calc R U
C18 C 0.5994(2) 0.8536(2) 0.79410(18) 0.0275(5) Uani 1 1 d . .
H18A H 0.6698 0.9099 0.7960 0.033 Uiso 1 1 calc R U
C19 C 0.4869(3) 0.8809(2) 0.78760(18) 0.0291(5) Uani 1 1 d . .
H19A H 0.4804 0.9559 0.7858 0.035 Uiso 1 1 calc R U
C20 C 0.3833(2) 0.7987(2) 0.78373(17) 0.0264(5) Uani 1 1 d . .
H20A H 0.3062 0.8177 0.7797 0.032 Uiso 1 1 calc R U
C21 C 0.3921(2) 0.68855(19) 0.78573(16) 0.0206(4) Uani 1 1 d . .
H21A H 0.3206 0.6320 0.7819 0.025 Uiso 1 1 calc R U
C22 C 0.6722(2) 0.51000(18) 0.81079(15) 0.0162(4) Uani 1 1 d . .
C23 C 0.6951(2) 0.44675(19) 0.73516(16) 0.0215(4) Uani 1 1 d . .
H23A H 0.6271 0.4116 0.6738 0.026 Uiso 1 1 calc R U
C24 C 0.8173(2) 0.4349(2) 0.74923(19) 0.0283(5) Uani 1 1 d . .
H24A H 0.8324 0.3921 0.6974 0.034 Uiso 1 1 calc R U
C25 C 0.9163(2) 0.4855(2) 0.8385(2) 0.0289(5) Uani 1 1 d . .
H25A H 0.9991 0.4763 0.8484 0.035 Uiso 1 1 calc R U
C26 C 0.8948(2) 0.5498(2) 0.91384(18) 0.0265(5) Uani 1 1 d . .
H26A H 0.9635 0.5855 0.9748 0.032 Uiso 1 1 calc R U
C27 C 0.7740(2) 0.5621(2) 0.90070(16) 0.0209(4) Uani 1 1 d . .
H27A H 0.7600 0.6059 0.9527 0.025 Uiso 1 1 calc R U
C28 C 0.16538(19) 0.27759(17) 0.42267(14) 0.0151(4) Uani 1 1 d . .
C29 C 0.0910(2) 0.34311(19) 0.44941(16) 0.0194(4) Uani 1 1 d . .
H29A H 0.1024 0.3671 0.5155 0.023 Uiso 1 1 calc R U
C30 C -0.0001(2) 0.3736(2) 0.37955(18) 0.0256(5) Uani 1 1 d . .
H30A H -0.0510 0.4179 0.3981 0.031 Uiso 1 1 calc R U
C31 C -0.0165(2) 0.3395(2) 0.28314(18) 0.0269(5) Uani 1 1 d . .
H31A H -0.0797 0.3593 0.2355 0.032 Uiso 1 1 calc R U
C32 C 0.0589(2) 0.2765(2) 0.25609(16) 0.0242(5) Uani 1 1 d . .
H32A H 0.0485 0.2543 0.1900 0.029 Uiso 1 1 calc R U
C33 C 0.1499(2) 0.24558(18) 0.32529(15) 0.0193(4) Uani 1 1 d . .
H33A H 0.2018 0.2026 0.3065 0.023 Uiso 1 1 calc R U
C34 C 0.41599(19) 0.24200(18) 0.48415(14) 0.0149(4) Uani 1 1 d . .
C35 C 0.4823(2) 0.15913(19) 0.49326(15) 0.0190(4) Uani 1 1 d . .
H35A H 0.4480 0.0914 0.5074 0.023 Uiso 1 1 calc R U
C36 C 0.5985(2) 0.1752(2) 0.48174(17) 0.0244(5) Uani 1 1 d . .
H36A H 0.6431 0.1183 0.4877 0.029 Uiso 1 1 calc R U
C37 C 0.6493(2) 0.2744(2) 0.46159(16) 0.0242(5) Uani 1 1 d . .
H37A H 0.7291 0.2857 0.4545 0.029 Uiso 1 1 calc R U
C38 C 0.5836(2) 0.3567(2) 0.45179(15) 0.0217(4) Uani 1 1 d . .
H38A H 0.6180 0.4242 0.4374 0.026 Uiso 1 1 calc R U
C39 C 0.4675(2) 0.34095(19) 0.46291(15) 0.0181(4) Uani 1 1 d . .
H39A H 0.4227 0.3977 0.4560 0.022 Uiso 1 1 calc R U
C40 C 0.20430(18) 0.08054(17) 0.49266(14) 0.0142(4) Uani 1 1 d . .
C41 C 0.18487(19) 0.04092(19) 0.56779(15) 0.0179(4) Uani 1 1 d . .
H41A H 0.2121 0.0930 0.6301 0.022 Uiso 1 1 calc R U
C42 C 0.1259(2) -0.07424(19) 0.55241(16) 0.0208(4) Uani 1 1 d . .
H42A H 0.1140 -0.1007 0.6042 0.025 Uiso 1 1 calc R U
C43 C 0.0848(2) -0.15007(19) 0.46142(17) 0.0203(4) Uani 1 1 d . .
H43A H 0.0436 -0.2285 0.4505 0.024 Uiso 1 1 calc R U
C44 C 0.1037(2) -0.11132(19) 0.38598(16) 0.0201(4) Uani 1 1 d . .
H44A H 0.0754 -0.1635 0.3236 0.024 Uiso 1 1 calc R U
C45 C 0.1636(2) 0.00280(18) 0.40132(15) 0.0173(4) Uani 1 1 d . .
H45A H 0.1772 0.0285 0.3497 0.021 Uiso 1 1 calc R U
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
P3 Ag1 P2 132.037(17) . .
P3 Ag1 P1 123.855(17) . .
P2 Ag1 P1 79.159(16) . .
P3 Ag1 Br1 118.685(14) . .
P2 Ag1 Br1 96.686(13) . .
P1 Ag1 Br1 95.769(13) . .
P3 Ag1 Ag1 166.682(12) . 2_667
P2 Ag1 Ag1 45.537(11) . 2_667
P1 Ag1 Ag1 45.522(11) . 2_667
Br1 Ag1 Ag1 73.448(7) . 2_667
C4 P1 C1 102.62(10) . .
C4 P1 C10 104.83(10) . .
C1 P1 C10 103.69(9) . .
C4 P1 Ag1 117.14(7) . .
C1 P1 Ag1 100.37(6) . .
C10 P1 Ag1 124.86(7) . .
C22 P2 C16 106.04(10) . .
C22 P2 C2 101.60(9) . .
C16 P2 C2 102.48(9) . .
C22 P2 Ag1 118.09(7) . .
C16 P2 Ag1 123.90(7) . .
C2 P2 Ag1 100.77(6) . .
C28 P3 C34 104.28(9) . .
C28 P3 C40 104.87(9) . .
C34 P3 C40 104.93(9) . .
C28 P3 Ag1 115.78(7) . .
C34 P3 Ag1 112.80(6) . .
C40 P3 Ag1 113.14(7) . .
C3 C1 C2 119.09(18) . .
C3 C1 P1 121.19(15) . .
C2 C1 P1 119.70(14) . .
C3 C2 C1 119.02(17) 2_667 .
C3 C2 P2 120.95(15) 2_667 .
C1 C2 P2 120.02(15) . .
C2 C3 C1 121.88(18) 2_667 .
C5 C4 C9 119.3(2) . .
C5 C4 P1 117.3(2) . .
C9 C4 P1 123.32(18) . .
C4 C5 C6 120.1(3) . .
C7 C6 C5 120.0(3) . .
C8 C7 C6 120.3(3) . .
C7 C8 C9 120.5(3) . .
C8 C9 C4 119.8(3) . .
C15 C10 C11 119.2(2) . .
C15 C10 P1 116.56(16) . .
C11 C10 P1 124.22(16) . .
C12 C11 C10 120.4(2) . .
C13 C12 C11 120.1(2) . .
C12 C13 C14 119.7(2) . .
C13 C14 C15 120.6(2) . .
C10 C15 C14 119.9(2) . .
C17 C16 C21 119.8(2) . .
C17 C16 P2 123.06(17) . .
C21 C16 P2 117.13(16) . .
C16 C17 C18 119.8(2) . .
C19 C18 C17 120.5(2) . .
C18 C19 C20 120.0(2) . .
C19 C20 C21 120.2(2) . .
C20 C21 C16 119.8(2) . .
C23 C22 C27 119.0(2) . .
C23 C22 P2 118.88(16) . .
C27 C22 P2 121.97(16) . .
C22 C23 C24 120.4(2) . .
C25 C24 C23 120.0(2) . .
C24 C25 C26 120.0(2) . .
C27 C26 C25 120.4(2) . .
C26 C27 C22 120.1(2) . .
C29 C28 C33 119.18(19) . .
C29 C28 P3 118.09(15) . .
C33 C28 P3 122.71(16) . .
C28 C29 C30 120.3(2) . .
C31 C30 C29 120.1(2) . .
C32 C31 C30 120.1(2) . .
C31 C32 C33 120.2(2) . .
C32 C33 C28 120.2(2) . .
C35 C34 C39 119.14(19) . .
C35 C34 P3 121.23(16) . .
C39 C34 P3 119.03(15) . .
C36 C35 C34 120.3(2) . .
C37 C36 C35 120.1(2) . .
C38 C37 C36 120.0(2) . .
C37 C38 C39 120.2(2) . .
C38 C39 C34 120.3(2) . .
C41 C40 C45 119.02(19) . .
C41 C40 P3 118.39(16) . .
C45 C40 P3 122.54(15) . .
C42 C41 C40 120.6(2) . .
C43 C42 C41 119.8(2) . .
C42 C43 C44 120.0(2) . .
C45 C44 C43 120.3(2) . .
C44 C45 C40 120.24(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 P3 2.4046(5) .
Ag1 P2 2.5131(5) .
Ag1 P1 2.5568(5) .
Ag1 Br1 2.6838(3) .
Ag1 Ag1 8.9173(6) 2_667
P1 C4 1.823(2) .
P1 C1 1.825(2) .
P1 C10 1.826(2) .
P2 C22 1.819(2) .
P2 C16 1.822(2) .
P2 C2 1.8319(19) .
P3 C28 1.821(2) .
P3 C34 1.824(2) .
P3 C40 1.830(2) .
C1 C3 1.395(3) .
C1 C2 1.410(3) .
C2 C3 1.393(3) 2_667
C3 C2 1.393(3) 2_667
C4 C5 1.393(3) .
C4 C9 1.396(3) .
C5 C6 1.393(4) .
C6 C7 1.381(6) .
C7 C8 1.372(5) .
C8 C9 1.390(3) .
C10 C15 1.387(3) .
C10 C11 1.394(3) .
C11 C12 1.393(3) .
C12 C13 1.373(3) .
C13 C14 1.387(4) .
C14 C15 1.390(3) .
C16 C17 1.389(3) .
C16 C21 1.401(3) .
C17 C18 1.394(3) .
C18 C19 1.381(4) .
C19 C20 1.388(4) .
C20 C21 1.391(3) .
C22 C23 1.396(3) .
C22 C27 1.403(3) .
C23 C24 1.396(3) .
C24 C25 1.381(4) .
C25 C26 1.388(4) .
C26 C27 1.385(3) .
C28 C29 1.392(3) .
C28 C33 1.400(3) .
C29 C30 1.393(3) .
C30 C31 1.385(3) .
C31 C32 1.384(3) .
C32 C33 1.389(3) .
C34 C35 1.394(3) .
C34 C39 1.398(3) .
C35 C36 1.391(3) .
C36 C37 1.389(3) .
C37 C38 1.385(3) .
C38 C39 1.388(3) .
C40 C41 1.394(3) .
C40 C45 1.400(3) .
C41 C42 1.392(3) .
C42 C43 1.385(3) .
C43 C44 1.391(3) .
C44 C45 1.384(3) .
