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#$Date: 2024-05-05 05:14:52 +0300 (Sun, 05 May 2024) $
#$Revision: 291593 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248307.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_7248307
loop_
_publ_author_name
'Gao, Yan'
'Yang, Xiao'
'Ren, Taohong'
'Jia, Dingxian'
_publ_section_title
;
 Facile syntheses, structures and photocatalytic properties of 3D
 iodoargentate frameworks derived from TM-flexible-amino-ligand templates
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2172
_journal_page_last               2179
_journal_paper_doi               10.1039/D4CE00247D
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C6 H24 Ag2 Co I4 N6'
_chemical_formula_sum            'C6 H24 Ag2 Co I4 N6'
_chemical_formula_weight         962.58
_space_group_crystal_system      hexagonal
_space_group_IT_number           182
_space_group_name_Hall           'P 6c 2c'
_space_group_name_H-M_alt        'P 63 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-08-26 deposited with the CCDC.	2024-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.0389(11)
_cell_length_b                   9.0389(11)
_cell_length_c                   14.437(3)
_cell_measurement_reflns_used    3886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.8372
_cell_volume                     1021.5(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9919
_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         25.313
_diffrn_reflns_theta_min         3.840
_exptl_absorpt_coefficient_mu    8.742
_exptl_absorpt_correction_T_max  0.2738
_exptl_absorpt_correction_T_min  0.1277
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    3.130
_exptl_crystal_description       Prism
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(13)
_refine_ls_extinction_coef       0.0035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.273
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0181P)²+2.6881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0551
_reflns_Friedel_coverage         0.488
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                620
_reflns_number_total             634
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00247d2.cif
_cod_data_source_block           173h
_cod_depositor_comments
'Adding full bibliography for 7248307--7248309.cif.'
_cod_database_code               7248307
_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   0.128
_shelx_estimated_absorpt_t_max   0.274
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.3333 0.6667 0.05039(8) 0.0518(4) Uani 1 3 d S T P . .
I1 I 0.39940(8) 0.39940(8) 0.0000 0.0382(3) Uani 1 2 d S T P . .
I2 I 0.3333 0.6667 0.2500 0.0301(3) Uani 1 6 d S T P . .
Co1 Co 1.0000 0.0000 0.2500 0.0235(4) Uani 1 6 d S T P . .
N1 N 0.9798(10) 0.1913(8) 0.1690(4) 0.0306(14) Uani 1 1 d . . . . .
H1A H 1.0835 0.2763 0.1547 0.037 Uiso 1 1 calc R U . . .
H1B H 0.9236 0.1452 0.1166 0.037 Uiso 1 1 calc R U . . .
C1 C 0.8878(10) 0.2567(9) 0.2238(5) 0.0302(17) Uani 1 1 d . . . . .
H1C H 0.8427 0.3100 0.1830 0.036 Uiso 1 1 calc R U . . .
H1D H 0.9658 0.3424 0.2670 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'
Ag Ag -0.8971 1.1015 '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'
I I -0.4742 1.8119 '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'
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
I1 Ag1 I1 113.752(19) 5_565 3_665 ?
I1 Ag1 I1 113.752(19) 5_565 . ?
I1 Ag1 I1 113.752(19) 3_665 . ?
I1 Ag1 I2 104.75(2) 5_565 . ?
I1 Ag1 I2 104.75(2) 3_665 . ?
I1 Ag1 I2 104.75(2) . . ?
Ag1 I1 Ag1 142.89(3) 8_665 . ?
Ag1 I2 Ag1 180.0 . 7_665 ?
N1 Co1 N1 92.7(4) . 11_755 ?
N1 Co1 N1 93.7(2) . 3_645 ?
N1 Co1 N1 171.6(4) 11_755 3_645 ?
N1 Co1 N1 93.7(2) . 5_765 ?
N1 Co1 N1 80.5(4) 11_755 5_765 ?
N1 Co1 N1 93.7(2) 3_645 5_765 ?
N1 Co1 N1 80.5(4) . 7_665 ?
N1 Co1 N1 93.7(2) 11_755 7_665 ?
N1 Co1 N1 92.7(4) 3_645 7_665 ?
N1 Co1 N1 171.6(4) 5_765 7_665 ?
N1 Co1 N1 171.6(4) . 9_545 ?
N1 Co1 N1 93.7(2) 11_755 9_545 ?
N1 Co1 N1 80.5(4) 3_645 9_545 ?
N1 Co1 N1 92.7(4) 5_765 9_545 ?
N1 Co1 N1 93.7(2) 7_665 9_545 ?
C1 N1 Co1 108.7(4) . . ?
C1 N1 H1A 109.9 . . ?
Co1 N1 H1A 109.9 . . ?
C1 N1 H1B 109.9 . . ?
Co1 N1 H1B 109.9 . . ?
H1A N1 H1B 108.3 . . ?
N1 C1 C1 109.9(5) . 7_665 ?
N1 C1 H1C 109.7 . . ?
C1 C1 H1C 109.7 7_665 . ?
N1 C1 H1D 109.7 . . ?
C1 C1 H1D 109.7 7_665 . ?
H1C C1 H1D 108.2 . . ?
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 I1 2.8574(5) 5_565 ?
Ag1 I1 2.8574(5) 3_665 ?
Ag1 I1 2.8574(5) . ?
Ag1 I2 2.8818(13) . ?
I1 Ag1 2.8573(5) 8_665 ?
I2 Ag1 2.8818(13) 7_665 ?
Co1 N1 2.169(6) . ?
Co1 N1 2.169(6) 11_755 ?
Co1 N1 2.169(6) 3_645 ?
Co1 N1 2.169(6) 5_765 ?
Co1 N1 2.169(6) 7_665 ?
Co1 N1 2.169(6) 9_545 ?
N1 C1 1.469(10) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
C1 C1 1.510(15) 7_665 ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
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
C1 H1D I2 0.97 3.15 3.895(7) 134.3 1_655
N1 H1B I1 0.89 3.04 3.842(7) 150.7 3_655
N1 H1B I1 0.89 3.04 3.842(7) 150.7 3_655
N1 H1B I1 0.89 3.04 3.842(7) 150.7 3_655
C1 H1D I2 0.97 3.15 3.895(7) 134.3 1_655
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
Co1 N1 C1 C1 -39.4(8) . . . 7_665 ?
