#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:14:52 +0300 (Sun, 05 May 2024) $
#$Revision: 291593 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248308.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_7248308
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_sum            'C6 H24 Ag2 Fe I4 N6'
_chemical_formula_weight         959.50
_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                   9.0851(11)
_cell_length_b                   9.0851(11)
_cell_length_c                   14.411(3)
_cell_measurement_reflns_used    3585
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.8374
_cell_volume                     1030.1(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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0308
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2488
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.331
_diffrn_reflns_theta_min         3.835
_exptl_absorpt_coefficient_mu    8.568
_exptl_absorpt_correction_T_max  0.1977
_exptl_absorpt_correction_T_min  0.1309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    3.093
_exptl_crystal_description       Block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.07(11)
_refine_ls_extinction_coef       0.0158(9)
_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   1.122
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0235
_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)+(0.0244P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0501
_reflns_Friedel_coverage         0.493
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                561
_reflns_number_total             633
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00247d2.cif
_cod_data_source_block           h173
_cod_depositor_comments
'Adding full bibliography for 7248307--7248309.cif.'
_cod_database_code               7248308
_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   0.131
_shelx_estimated_absorpt_t_max   0.198
_shelx_res_file
;

    h173.res created by SHELXL-2014/7

TITL h173 in P6(3)               New: P6322
CELL  0.71073    9.0851    9.0851   14.4110    90.000    90.000   120.000
ZERR        2    0.0011    0.0011    0.0030     0.000     0.000     0.000
LATT -1
SYMM           X - Y ,              X ,    0.50000 + Z
SYMM             - Y ,          X - Y ,              Z
SYMM             - X ,            - Y ,    0.50000 + Z
SYMM         - X + Y ,            - X ,              Z
SYMM               Y ,        - X + Y ,    0.50000 + Z
SYMM             - Y ,            - X ,    0.50000 - Z
SYMM           X - Y ,            - Y ,            - Z
SYMM               X ,          X - Y ,    0.50000 - Z
SYMM               Y ,              X ,            - Z
SYMM         - X + Y ,              Y ,    0.50000 - Z
SYMM             - X ,        - X + Y ,            - Z
SFAC C  H  Ag Fe I  N
UNIT 12 48 4 2 8 12
OMIT   0.00  50.70
L.S. 10
ACTA
BOND $H
FMAP 2
PLAN 0
HTAB C1 I2_$2
EQIV $2 x-y+1, x, z-1/2
HTAB N1 I1_$1
EQIV $1 -y+1, x-y, z-1
TWIN
htab
CONF
SHEL 99999.000000 0.000000
WPDB -2
CONF
SIZE 0.280 0.320 0.400
TEMP 20.0
WGHT    0.024400
EXTI    0.015820
BASF  -0.06676
FVAR       0.12771
AG1   3    0.666667    0.333333    0.949553    10.33330    0.04677    0.04677 =
         0.05236    0.00000    0.00000    0.02339
I1    5    0.403523    0.403523    1.000000    10.50000    0.03939    0.03939 =
         0.03517   -0.00159    0.00159    0.02498
I2    5    0.666667    0.333333    0.750000    10.16667    0.03028    0.03028 =
         0.02853    0.00000    0.00000    0.01514
FE1   4    1.000000    0.000000    0.250000    10.16667    0.01911    0.01911 =
         0.03274    0.00000    0.00000    0.00955
N1    6    0.976041    0.192729    0.167733    11.00000    0.02250    0.03097 =
         0.03584    0.00605    0.00595    0.01353
AFIX  23
H1A   2    1.078705    0.277655    0.152773    11.00000    0.03190
H1B   2    0.919236    0.146287    0.115552    11.00000    0.03992
AFIX   0
C1    1    0.884377    0.257947    0.223568    11.00000    0.03357    0.02294 =
         0.04251   -0.00071   -0.00491    0.01628
AFIX  23
H1C   2    0.838913    0.310825    0.183042    11.00000    0.03938
H1D   2    0.962533    0.343424    0.266628    11.00000    0.04382
AFIX   0
HKLF 4 1  1.0000  1.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000

REM  h173 in P6(3)               New: P6322
REM R1 =  0.0235 for     561 Fo > 4sig(Fo)  and  0.0299 for all     633 data
REM     37 parameters refined using      0 restraints

END

WGHT      0.0244      0.0000

REM Instructions for potential hydrogen bonds
HTAB N1 I1_$1
HTAB C1 I2_$2

REM Highest difference peak  0.847,  deepest hole -0.710,  1-sigma level  0.138
Q1    1   0.6667  0.3333  0.6844  10.33333  0.05    0.85
Q2    1   0.6667  0.3333  1.0025  10.33333  0.05    0.75
Q3    1   0.6667  0.3333  0.8668  10.33333  0.05    0.62
Q4    1   0.4309  0.4219  1.0576  11.00000  0.05    0.48
Q5    1   0.9903  0.3815  0.3780  11.00000  0.05    0.44
Q6    1   0.7964  0.2282  0.9922  11.00000  0.05    0.38
Q7    1   1.0000  0.1798  0.0000  10.50000  0.05    0.36
Q8    1   1.0000  0.0000  0.1306  10.33333  0.05    0.36
Q9    1   0.8398  0.1602  0.2500  10.50000  0.05    0.36
Q10   1   0.8707  0.3432  0.3324  11.00000  0.05    0.34
Q11   1   1.0676  0.5338  0.2500  10.50000  0.05    0.31
Q12   1   0.8211  0.0000  0.0000  10.50000  0.05    0.31
Q13   1   1.0000  0.0000  0.1785  10.33333  0.05    0.30
Q14   1   1.1496  0.2993  0.2500  10.50000  0.05    0.28
Q15   1   0.6667  0.3333  1.0658  10.33333  0.05    0.27
Q16   1   0.7985  0.2549  0.7205  11.00000  0.05    0.26
Q17   1   0.5872  0.4128  0.7500  10.50000  0.05    0.26
Q18   1   0.8759  0.4379  0.2500  10.50000  0.05    0.26
Q19   1   0.5395  0.2627  0.9356  11.00000  0.05    0.25
Q20   1   0.8751  0.3574  0.9864  11.00000  0.05    0.25
;
_shelx_res_checksum              83777
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 0.6667 0.3333 0.94955(7) 0.0486(3) Uani 1 3 d S T P . .
I1 I 0.40352(7) 0.40352(7) 1.0000 0.0356(3) Uani 1 2 d S T P . .
I2 I 0.6667 0.3333 0.7500 0.0297(3) Uani 1 6 d S T P . .
Fe1 Fe 1.0000 0.0000 0.2500 0.0237(4) Uani 1 6 d S T P . .
N1 N 0.9760(9) 0.1927(8) 0.1677(4) 0.0297(14) Uani 1 1 d . . . . .
H1A H 1.0787 0.2777 0.1528 0.03(2) Uiso 1 1 calc R . . . .
H1B H 0.9192 0.1463 0.1156 0.04(2) Uiso 1 1 calc R . . . .
C1 C 0.8844(9) 0.2579(8) 0.2236(5) 0.0320(17) Uani 1 1 d . . . . .
H1C H 0.8389 0.3108 0.1830 0.04(2) Uiso 1 1 calc R . . . .
H1D H 0.9625 0.3434 0.2666 0.04(2) Uiso 1 1 calc R . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0468(4) 0.0468(4) 0.0524(7) 0.000 0.000 0.0234(2)
I1 0.0394(3) 0.0394(3) 0.0352(4) -0.0016(2) 0.0016(2) 0.0250(3)
I2 0.0303(4) 0.0303(4) 0.0285(5) 0.000 0.000 0.01514(19)
Fe1 0.0191(6) 0.0191(6) 0.0327(10) 0.000 0.000 0.0096(3)
N1 0.022(4) 0.031(3) 0.036(3) 0.006(3) 0.006(3) 0.014(3)
C1 0.034(4) 0.023(3) 0.043(5) -0.001(3) -0.005(3) 0.016(3)
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'
Fe Fe 0.3463 0.8444 '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 113.767(16) 3_655 5_665 ?
I1 Ag1 I1 113.767(16) 3_655 . ?
I1 Ag1 I1 113.768(16) 5_665 . ?
I1 Ag1 I2 104.73(2) 3_655 . ?
I1 Ag1 I2 104.73(2) 5_665 . ?
I1 Ag1 I2 104.73(2) . . ?
Ag1 I1 Ag1 144.30(2) 8_567 . ?
Ag1 I2 Ag1 180.0 . 7_666 ?
N1 Fe1 N1 79.3(3) 7_665 . ?
N1 Fe1 N1 94.0(2) 7_665 11_755 ?
N1 Fe1 N1 93.5(3) . 11_755 ?
N1 Fe1 N1 93.5(3) 7_665 3_645 ?
N1 Fe1 N1 94.0(2) . 3_645 ?
N1 Fe1 N1 170.2(4) 11_755 3_645 ?
N1 Fe1 N1 170.2(4) 7_665 5_765 ?
N1 Fe1 N1 94.0(2) . 5_765 ?
N1 Fe1 N1 79.3(3) 11_755 5_765 ?
N1 Fe1 N1 94.0(2) 3_645 5_765 ?
N1 Fe1 N1 94.0(2) 7_665 9_545 ?
N1 Fe1 N1 170.2(4) . 9_545 ?
N1 Fe1 N1 94.0(2) 11_755 9_545 ?
N1 Fe1 N1 79.3(3) 3_645 9_545 ?
N1 Fe1 N1 93.5(3) 5_765 9_545 ?
C1 N1 Fe1 108.9(4) . . ?
C1 N1 H1A 109.9 . . ?
Fe1 N1 H1A 109.9 . . ?
C1 N1 H1B 109.9 . . ?
Fe1 N1 H1B 109.9 . . ?
H1A N1 H1B 108.3 . . ?
N1 C1 C1 110.3(4) . 7_665 ?
N1 C1 H1C 109.6 . . ?
C1 C1 H1C 109.6 7_665 . ?
N1 C1 H1D 109.6 . . ?
C1 C1 H1D 109.6 7_665 . ?
H1C C1 H1D 108.1 . . ?
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 2.8592(5) 3_655 ?
Ag1 I1 2.8592(5) 5_665 ?
Ag1 I1 2.8592(5) . ?
Ag1 I2 2.8758(12) . ?
I1 Ag1 2.8592(5) 8_567 ?
I2 Ag1 2.8758(12) 7_666 ?
Fe1 N1 2.214(6) 7_665 ?
Fe1 N1 2.214(6) . ?
Fe1 N1 2.214(6) 11_755 ?
Fe1 N1 2.214(6) 3_645 ?
Fe1 N1 2.214(6) 5_765 ?
Fe1 N1 2.214(6) 9_545 ?
N1 C1 1.478(9) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
C1 C1 1.501(13) 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 3.18 3.927(7) 134.7 2_654
N1 H1B I1 0.89 3.04 3.842(7) 150.9 3_654
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
Fe1 N1 C1 C1 -39.8(8) . . . 7_665 ?
