#------------------------------------------------------------------------------
#$Date: 2022-11-03 01:51:23 +0200 (Thu, 03 Nov 2022) $
#$Revision: 278918 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/16/7711683.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_7711683
loop_
_publ_author_name
'Tang, Chunying'
'Sun, Yawei'
'Liu, Jianbiao'
'Xu, Qinfeng'
'Zhang, Chun-Yang'
_publ_section_title
;
 [Co(2,2’-bipy)3]Ag3I6 with hole structure facilitates dye
 adsorption and photocatalytic reduction
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03128K
_journal_year                    2022
_chemical_formula_moiety         'C60 H48 Ag6 Co2 I12 N12'
_chemical_formula_sum            'C60 H48 Ag6 Co2 I12 N12'
_chemical_formula_weight         3224.98
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-07-30 deposited with the CCDC.	2022-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   17.1262(2)
_cell_length_b                   17.1262(2)
_cell_length_c                   23.1047(5)
_cell_measurement_reflns_used    3343
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.0620
_cell_measurement_theta_min      3.7130
_cell_volume                     5868.85(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4903
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.317
_diffrn_reflns_theta_min         3.264
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.737
_exptl_crystal_description       block
_exptl_crystal_F_000             4392
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.070
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0294
_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)+(0.0320P)²+24.7921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0741
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2123
_reflns_number_total             2377
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03128k2.cif
_cod_data_source_block           h-148
_cod_original_cell_volume        5868.85(19)
_cod_database_code               7711683
_shelx_shelxl_version_number     2017/1
_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   0.287
_shelx_estimated_absorpt_t_max   0.349
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Ag1 Ag 0.50389(3) 0.67876(3) 0.12768(2) 0.05051(16) Uani 1 1 d . . . . .
I1 I 0.34327(2) 0.52103(2) 0.08117(2) 0.03448(12) Uani 1 1 d . . . . .
I2 I 0.66723(2) 0.69464(3) 0.09182(2) 0.04070(13) Uani 1 1 d . . . . .
Co1 Co 0.333333 0.666667 0.83669(4) 0.0194(2) Uani 1 3 d S T P . .
N1 N 0.4207(2) 0.6533(2) 0.88174(16) 0.0229(8) Uani 1 1 d . . . . .
N2 N 0.3272(2) 0.5682(2) 0.79230(16) 0.0220(8) Uani 1 1 d . . . . .
C1 C 0.4637(3) 0.7004(3) 0.9290(2) 0.0322(11) Uani 1 1 d . . . . .
H1 H 0.455948 0.748069 0.940515 0.039 Uiso 1 1 calc R U . . .
C2 C 0.5193(3) 0.6803(4) 0.9613(2) 0.0359(12) Uani 1 1 d . . . . .
H2 H 0.549460 0.714637 0.993564 0.043 Uiso 1 1 calc R U . . .
C3 C 0.5294(3) 0.6081(4) 0.9446(2) 0.0355(12) Uani 1 1 d . . . . .
H3 H 0.563655 0.591031 0.966813 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4880(3) 0.5620(3) 0.8948(2) 0.0317(11) Uani 1 1 d . . . . .
H4 H 0.496485 0.515285 0.882052 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4339(3) 0.5856(3) 0.8639(2) 0.0235(10) Uani 1 1 d . . . . .
C6 C 0.3835(3) 0.5395(3) 0.8116(2) 0.0242(10) Uani 1 1 d . . . . .
C7 C 0.3912(3) 0.4725(3) 0.7829(2) 0.0325(12) Uani 1 1 d . . . . .
H7 H 0.430369 0.453939 0.796578 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3406(4) 0.4340(4) 0.7344(2) 0.0395(13) Uani 1 1 d . . . . .
H8 H 0.346445 0.390292 0.714017 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2806(4) 0.4609(4) 0.7159(2) 0.0405(13) Uani 1 1 d . . . . .
H9 H 0.243968 0.433988 0.683868 0.049 Uiso 1 1 calc R U . . .
C10 C 0.2759(3) 0.5282(3) 0.7458(2) 0.0296(11) Uani 1 1 d . . . . .
H10 H 0.235885 0.546390 0.733264 0.036 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 0.0033 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
I2 Ag1 I1 112.000(19) . 15 ?
I2 Ag1 I1 111.796(19) . 2_665 ?
I1 Ag1 I1 109.264(19) 15 2_665 ?
I2 Ag1 I1 114.40(2) . . ?
I1 Ag1 I1 108.489(19) 15 . ?
I1 Ag1 I1 100.20(2) 2_665 . ?
I2 Ag1 Ag1 125.380(19) . 14_455 ?
I1 Ag1 Ag1 54.876(18) 15 14_455 ?
I1 Ag1 Ag1 122.650(12) 2_665 14_455 ?
I1 Ag1 Ag1 54.229(11) . 14_455 ?
I2 Ag1 Ag1 122.998(19) . 15 ?
I1 Ag1 Ag1 55.466(18) 15 15 ?
I1 Ag1 Ag1 54.423(11) 2_665 15 ?
I1 Ag1 Ag1 122.299(11) . 15 ?
Ag1 Ag1 Ag1 93.78(2) 14_455 15 ?
Ag1 I1 Ag1 70.697(14) 14_455 3_565 ?
Ag1 I1 Ag1 70.302(14) 14_455 . ?
Ag1 I1 Ag1 113.93(2) 3_565 . ?
N1 Co1 N1 93.59(16) 2_665 . ?
N1 Co1 N1 93.58(16) 2_665 3_565 ?
N1 Co1 N1 93.59(15) . 3_565 ?
N1 Co1 N2 83.66(16) 2_665 2_665 ?
N1 Co1 N2 88.42(15) . 2_665 ?
N1 Co1 N2 176.70(15) 3_565 2_665 ?
N1 Co1 N2 88.42(15) 2_665 3_565 ?
N1 Co1 N2 176.70(15) . 3_565 ?
N1 Co1 N2 83.66(16) 3_565 3_565 ?
N2 Co1 N2 94.42(15) 2_665 3_565 ?
N1 Co1 N2 176.70(15) 2_665 . ?
N1 Co1 N2 83.66(15) . . ?
N1 Co1 N2 88.42(15) 3_565 . ?
N2 Co1 N2 94.42(16) 2_665 . ?
N2 Co1 N2 94.42(16) 3_565 . ?
C1 N1 C5 119.1(4) . . ?
C1 N1 Co1 126.6(3) . . ?
C5 N1 Co1 114.2(3) . . ?
C10 N2 C6 118.8(4) . . ?
C10 N2 Co1 127.4(3) . . ?
C6 N2 Co1 113.8(3) . . ?
N1 C1 C2 122.1(5) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 118.7(5) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.1(5) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.1(4) . . ?
N1 C5 C6 114.0(4) . . ?
C4 C5 C6 124.8(4) . . ?
N2 C6 C7 121.4(4) . . ?
N2 C6 C5 114.2(4) . . ?
C7 C6 C5 124.5(4) . . ?
C8 C7 C6 119.5(5) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 119.1(5) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 119.1(5) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N2 C10 C9 122.1(5) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
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
Ag1 I2 2.7973(6) . ?
Ag1 I1 2.8864(7) 15 ?
Ag1 I1 2.9023(6) 2_665 ?
Ag1 I1 2.9305(6) . ?
Ag1 Ag1 3.3491(7) 14_455 ?
Ag1 Ag1 3.3492(7) 15 ?
Co1 N1 1.927(4) 2_665 ?
Co1 N1 1.927(4) . ?
Co1 N1 1.927(4) 3_565 ?
Co1 N2 1.931(4) 2_665 ?
Co1 N2 1.931(4) 3_565 ?
Co1 N2 1.931(4) . ?
N1 C1 1.339(6) . ?
N1 C5 1.353(6) . ?
N2 C10 1.339(6) . ?
N2 C6 1.358(6) . ?
C1 C2 1.381(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.465(6) . ?
C6 C7 1.387(6) . ?
C7 C8 1.368(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.389(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10 N2 0.93 2.52 3.021(6) 113.8 3_565 yes
C4 H4 I2 0.93 3.33 3.847(5) 117.6 10_666 yes
C4 H4 I1 0.93 3.22 3.845(5) 126.7 10_666 yes
C2 H2 I2 0.93 3.17 3.867(5) 133.5 1_556 yes
C1 H1 N1 0.93 2.46 2.971(6) 114.4 2_665 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -1.9(7) . . . . ?
Co1 N1 C1 C2 174.2(4) . . . . ?
N1 C1 C2 C3 -1.2(8) . . . . ?
C1 C2 C3 C4 3.7(8) . . . . ?
C2 C3 C4 C5 -3.1(8) . . . . ?
C1 N1 C5 C4 2.6(7) . . . . ?
Co1 N1 C5 C4 -174.0(4) . . . . ?
C1 N1 C5 C6 -179.7(4) . . . . ?
Co1 N1 C5 C6 3.7(5) . . . . ?
C3 C4 C5 N1 0.0(7) . . . . ?
C3 C4 C5 C6 -177.5(5) . . . . ?
C10 N2 C6 C7 2.5(7) . . . . ?
Co1 N2 C6 C7 -176.6(4) . . . . ?
C10 N2 C6 C5 -177.8(4) . . . . ?
Co1 N2 C6 C5 3.1(5) . . . . ?
N1 C5 C6 N2 -4.5(6) . . . . ?
C4 C5 C6 N2 173.1(4) . . . . ?
N1 C5 C6 C7 175.2(4) . . . . ?
C4 C5 C6 C7 -7.2(8) . . . . ?
N2 C6 C7 C8 -0.4(8) . . . . ?
C5 C6 C7 C8 179.9(5) . . . . ?
C6 C7 C8 C9 -2.0(8) . . . . ?
C7 C8 C9 C10 2.4(8) . . . . ?
C6 N2 C10 C9 -2.1(7) . . . . ?
Co1 N2 C10 C9 176.9(4) . . . . ?
C8 C9 C10 N2 -0.3(8) . . . . ?
