#------------------------------------------------------------------------------
#$Date: 2016-02-04 23:19:48 +0100 (jue 04 de feb de 2016) $
#$Revision: 175951 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/34/7223487.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_7223487
loop_
_publ_author_name
'Lei, Xiao-Wu'
'Yue, Cheng-Yang'
'Feng, Li-Juan'
'Han, Yong-Fang'
'Meng, Rong-Rong'
'Yang, Jiang-Tao'
'Ding, Hao'
'Gao, Chuan-Sheng'
'Wang, Chun-Yan'
_publ_section_title
;
 Syntheses, crystal structures and photocatalytic properties of four
 hybrid iodoargentates with zero- and two-dimensional structures
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              427
_journal_paper_doi               10.1039/C5CE01669J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C72 H48 Ag3 Fe2 I7 N12'
_chemical_formula_weight         2404.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-14 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   15.1612(16)
_cell_length_b                   15.1612(16)
_cell_length_c                   58.187(9)
_cell_measurement_temperature    293(2)
_cell_volume                     11583(2)
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0119
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_number            28574
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    3.961
_exptl_absorpt_correction_T_max  0.5126
_exptl_absorpt_correction_T_min  0.4952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6768
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.882
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0375
_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)+(0.1002P)²+59.0139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                2702
_reflns_number_total             2933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01669j2.cif
_cod_data_source_block           C72N12H48Fe2Ag3I7
_cod_depositor_comments
'Adding full bibliography for 7223487--7223490.cif.'
_cod_original_cell_volume        11583(3)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7223487
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'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'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-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'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
I1 I 1.3333 0.6667 -0.0833 0.0463(2) Uani 1 6 d S
I2 I 1.16888(4) 0.30830(3) -0.065614(7) 0.0659(2) Uani 1 1 d .
Fe1 Fe 0.6667 0.3333 -0.010943(15) 0.0240(2) Uani 1 3 d S
Ag1 Ag 1.3333 0.47704(5) -0.0833 0.0668(2) Uani 1 2 d S
N2 N 0.7407(2) 0.2803(2) -0.02908(6) 0.0284(6) Uani 1 1 d .
N1 N 0.6072(2) 0.3989(2) 0.00817(5) 0.0279(6) Uani 1 1 d .
C4 C 0.8923(3) 0.2644(3) -0.02720(7) 0.0377(8) Uani 1 1 d .
C5 C 0.8293(3) 0.2989(3) -0.01875(6) 0.0297(7) Uani 1 1 d .
C12 C 0.6409(3) 0.4971(3) 0.00164(6) 0.0294(7) Uani 1 1 d .
C1 C 0.7153(3) 0.2284(3) -0.04859(7) 0.0362(8) Uani 1 1 d .
H1 H 0.6554 0.2154 -0.0559 0.043 Uiso 1 1 calc .
C2 C 0.7747(4) 0.1924(4) -0.05860(8) 0.0452(10) Uani 1 1 d .
H2 H 0.7545 0.1567 -0.0724 0.054 Uiso 1 1 calc .
C11 C 0.6189(3) 0.5639(3) 0.01387(7) 0.0358(8) Uani 1 1 d .
C8 C 0.5478(3) 0.3641(3) 0.02666(6) 0.0333(8) Uani 1 1 d .
H8 H 0.5231 0.2968 0.0311 0.040 Uiso 1 1 calc .
C9 C 0.5211(3) 0.4251(4) 0.03966(7) 0.0405(9) Uani 1 1 d .
H9 H 0.4786 0.3980 0.0524 0.049 Uiso 1 1 calc .
C10 C 0.5575(4) 0.5246(4) 0.03365(8) 0.0419(10) Uani 1 1 d .
H10 H 0.5419 0.5660 0.0425 0.050 Uiso 1 1 calc .
C3 C 0.8633(4) 0.2096(4) -0.04812(9) 0.0487(11) Uani 1 1 d .
H3 H 0.9032 0.1856 -0.0547 0.058 Uiso 1 1 calc .
C7 C 0.6603(4) 0.6657(4) 0.00529(8) 0.0465(10) Uani 1 1 d .
H7 H 0.6496 0.7122 0.0135 0.056 Uiso 1 1 calc .
C6 C 0.9812(4) 0.2857(4) -0.01433(9) 0.0482(11) Uani 1 1 d .
H6 H 1.0233 0.2617 -0.0196 0.058 Uiso 1 1 calc .
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'
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'
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
Ag1 I1 Ag1 120.0 3_775 2_755
Ag1 I1 Ag1 120.0 3_775 .
Ag1 I1 Ag1 120.0 2_755 .
N2 Fe1 N2 94.24(13) . 3_665
N2 Fe1 N2 94.24(13) . 2_655
N2 Fe1 N2 94.24(13) 3_665 2_655
N2 Fe1 N1 173.79(13) . .
N2 Fe1 N1 91.47(13) 3_665 .
N2 Fe1 N1 82.91(13) 2_655 .
N2 Fe1 N1 82.91(13) . 3_665
N2 Fe1 N1 173.79(13) 3_665 3_665
N2 Fe1 N1 91.47(13) 2_655 3_665
N1 Fe1 N1 91.63(13) . 3_665
N2 Fe1 N1 91.48(13) . 2_655
N2 Fe1 N1 82.91(13) 3_665 2_655
N2 Fe1 N1 173.79(13) 2_655 2_655
N1 Fe1 N1 91.63(13) . 2_655
N1 Fe1 N1 91.63(13) 3_665 2_655
I2 Ag1 I2 122.54(3) 12_764 .
I2 Ag1 I1 118.729(17) 12_764 .
I2 Ag1 I1 118.729(17) . .
C1 N2 C5 117.6(3) . .
C1 N2 Fe1 130.0(3) . .
C5 N2 Fe1 112.3(2) . .
C8 N1 C12 117.9(3) . .
C8 N1 Fe1 129.9(3) . .
C12 N1 Fe1 112.0(2) . .
C5 C4 C3 117.1(4) . .
C5 C4 C6 118.5(4) . .
C3 C4 C6 124.4(4) . .
N2 C5 C4 123.9(4) . .
N2 C5 C12 115.8(3) . 3_665
C4 C5 C12 120.4(4) . 3_665
N1 C12 C11 123.4(4) . .
N1 C12 C5 116.3(3) . 2_655
C11 C12 C5 120.4(4) . 2_655
N2 C1 C2 122.6(4) . .
C3 C2 C1 120.1(4) . .
C12 C11 C10 116.9(4) . .
C12 C11 C7 117.7(4) . .
C10 C11 C7 125.4(4) . .
N1 C8 C9 122.4(4) . .
C10 C9 C8 120.0(4) . .
C9 C10 C11 119.5(4) . .
C2 C3 C4 118.8(4) . .
C6 C7 C11 121.5(4) 2_655 .
C7 C6 C4 121.4(4) 3_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Ag1 2.8749(8) 3_775
I1 Ag1 2.8750(8) 2_755
I1 Ag1 2.8750(8) .
I2 Ag1 2.7287(6) .
Fe1 N2 1.980(3) .
Fe1 N2 1.980(3) 3_665
Fe1 N2 1.980(3) 2_655
Fe1 N1 1.983(3) .
Fe1 N1 1.983(3) 3_665
Fe1 N1 1.983(3) 2_655
Ag1 I2 2.7285(6) 12_764
N2 C1 1.325(5) .
N2 C5 1.366(5) .
N1 C8 1.331(5) .
N1 C12 1.364(5) .
C4 C5 1.390(5) .
C4 C3 1.414(7) .
C4 C6 1.431(7) .
C5 C12 1.426(5) 3_665
C12 C11 1.408(5) .
C12 C5 1.426(5) 2_655
C1 C2 1.393(6) .
C2 C3 1.376(7) .
C11 C10 1.411(6) .
C11 C7 1.435(6) .
C8 C9 1.403(6) .
C9 C10 1.366(7) .
C7 C6 1.344(8) 2_655
C6 C7 1.344(7) 3_665
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 262.1 17.8
2 0.000 0.000 0.500 262.1 18.3
3 0.333 0.667 0.167 258.8 18.5
4 0.333 0.667 0.667 258.9 18.1
5 0.667 0.333 0.333 258.9 18.1
6 0.667 0.333 0.833 258.8 18.5
