#------------------------------------------------------------------------------
#$Date: 2019-11-25 15:58:50 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241266 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/09/4130927.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_4130927
loop_
_publ_author_name
'Zhao, Xiang'
'Bu, Xianhui'
'Nguyen, Edward T.'
'Zhai, Quan-Guo'
'Mao, Chengyu'
'Feng, Pingyun'
_publ_section_title
;
 Multivariable Modular Design of Pore Space Partition.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15102
_journal_page_last               15105
_journal_paper_doi               10.1021/jacs.6b07901
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C21 H9 Ag In3 N3 O16'
_chemical_formula_weight         1011.64
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.6360(10)
_cell_length_b                   13.6360(10)
_cell_length_c                   14.9222(13)
_cell_measurement_reflns_used    2866
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      2.20
_cell_volume                     2402.9(3)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART Apex diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7263
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.035
_diffrn_reflns_theta_min         1.724
_exptl_absorpt_coefficient_mu    1.871
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.094
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.187
_refine_ls_abs_structure_details
;
 Flack x determined using 584 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0404
_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)+(0.0756P)²+6.2628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1248
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                1398
_reflns_number_total             1475
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b07901_si_002.cif
_cod_data_source_block           CPM-550
_cod_original_cell_volume        2402.9(4)
_cod_database_code               4130927
_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.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
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
In1 In 0.64127(8) 0.17267(8) 0.7500 0.0173(3) Uani 1 2 d S T P
O1 O 0.6667 0.3333 0.7500 0.021(4) Uani 1 6 d S T P
O3 O 0.5122(7) 0.1144(7) 0.6469(6) 0.0343(19) Uani 1 1 d . . .
O2 O 0.7718(8) 0.2087(7) 0.6515(6) 0.039(2) Uani 1 1 d . . .
O4 O 0.6162(13) 0.0073(11) 0.7500 0.049(4) Uani 1 2 d S T P
C2 C 0.9288(10) 0.2819(10) 0.5577(7) 0.025(2) Uani 1 1 d . . .
C1 C 0.8547(9) 0.2968(10) 0.6243(7) 0.023(2) Uani 1 1 d . . .
C4 C 1.0000 0.3710(12) 0.5000 0.025(3) Uani 1 2 d S T P
H4A H 1.0000 0.4392 0.5000 0.030 Uiso 1 2 calc R U P
C3 C 0.9332(11) 0.1829(9) 0.5549(8) 0.032(3) Uani 1 1 d . . .
H3A H 0.8866 0.1247 0.5937 0.039 Uiso 1 1 calc R U .
N1 N 1.0000 0.1660(10) 0.5000 0.032(4) Uani 1 2 d S T P
Ag1 Ag 1.0000 0.0000 0.5000 0.0351(6) Uani 1 6 d S T P
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'
O O 0.0106 0.0060 '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'
In In -0.7276 1.3100 '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
O1 In1 O4 179.6(4) . .
O1 In1 O2 94.5(2) . 4_556
O4 In1 O2 85.3(4) . 4_556
O1 In1 O2 94.5(2) . .
O4 In1 O2 85.3(4) . .
O2 In1 O2 85.4(5) 4_556 .
O1 In1 O3 93.7(2) . .
O4 In1 O3 86.6(4) . .
O2 In1 O3 171.5(4) 4_556 .
O2 In1 O3 91.5(4) . .
O1 In1 O3 93.7(2) . 4_556
O4 In1 O3 86.6(4) . 4_556
O2 In1 O3 91.5(4) 4_556 4_556
O2 In1 O3 171.5(4) . 4_556
O3 In1 O3 90.5(5) . 4_556
In1 O1 In1 120.0 2_655 .
In1 O1 In1 120.0 2_655 3_665
In1 O1 In1 120.0 . 3_665
C1 O3 In1 132.5(8) 3_665 .
C1 O2 In1 133.7(8) . .
C3 C2 C4 118.5(11) . .
C3 C2 C1 120.9(10) . .
C4 C2 C1 120.6(11) . .
O2 C1 O3 127.9(11) . 2_655
O2 C1 C2 115.9(10) . .
O3 C1 C2 116.2(10) 2_655 .
C2 C4 C2 117.6(14) 9_766 .
N1 C3 C2 123.9(11) . .
C3 N1 C3 117.8(14) 9_766 .
C3 N1 Ag1 121.1(7) 9_766 .
C3 N1 Ag1 121.1(7) . .
N1 Ag1 N1 120.000(1) . 2_645
N1 Ag1 N1 120.000(4) . 3_765
N1 Ag1 N1 120.000(1) 2_645 3_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O1 2.0398(10) .
In1 O4 2.105(13) .
In1 O2 2.167(8) 4_556
In1 O2 2.167(8) .
In1 O3 2.167(8) .
In1 O3 2.167(8) 4_556
O1 In1 2.0397(10) 2_655
O1 In1 2.0397(10) 3_665
O3 C1 1.269(14) 3_665
O2 C1 1.236(14) .
C2 C3 1.381(16) .
C2 C4 1.407(14) .
C2 C1 1.501(15) .
C1 O3 1.269(14) 2_655
C4 C2 1.407(14) 9_766
C3 N1 1.329(14) .
N1 C3 1.329(14) 9_766
N1 Ag1 2.263(14) .
Ag1 N1 2.263(14) 2_645
Ag1 N1 2.263(14) 3_765
