#------------------------------------------------------------------------------
#$Date: 2019-02-12 01:11:00 +0200 (Tue, 12 Feb 2019) $
#$Revision: 213597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/29/7122966.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_7122966
loop_
_publ_author_name
'Dong, Yu-Bin'
'Chen, Gongjun'
'Xin, Wen-Ling'
'Wang, Jing-Si'
'Cheng, Jun-Yan'
_publ_section_title
;
 Visible Light triggered selective reduction of nitroarenes to azo
 compounds catalysed by Ag@organic molecular cage
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC10078K
_journal_year                    2019
_chemical_formula_sum            'C72 H72 N12 O16'
_chemical_formula_weight         1361.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           210
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F 4d 2 3'
_symmetry_space_group_name_H-M   'F 41 3 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1mvv5h
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-06 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.8625(3)
_cell_length_b                   24.8625(3)
_cell_length_c                   24.8625(3)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      4
_cell_volume                     15368.6(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2795
_diffrn_reflns_theta_full        63.63
_diffrn_reflns_theta_max         63.63
_diffrn_reflns_theta_min         5.03
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5728
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.934
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1061
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.941
_refine_ls_R_factor_all          0.1990
_refine_ls_R_factor_gt           0.1800
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4373
_refine_ls_wR_factor_ref         0.4528
_reflns_number_gt                858
_reflns_number_total             1061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc10078k2.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      F4132
_cod_database_code               7122966
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z'
'x+1/2, -y, -z+1/2'
'z, x, y'
'z+1/2, -x, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y'
'y, z, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+3/4, x+1/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'y+1/4, -x+3/4, z+3/4'
'-y+3/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+3/4'
'-x+3/4, z+3/4, y+1/4'
'-x+1/4, -z+1/4, -y+1/4'
'x+1/4, -z+3/4, y+3/4'
'z+3/4, y+1/4, -x+3/4'
'z+1/4, -y+3/4, x+3/4'
'-z+3/4, y+3/4, x+1/4'
'-z+1/4, -y+1/4, -x+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1, z+1'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'z, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1'
'-z, -x+1, y+1'
'-z+1/2, x+1, -y+1/2'
'y, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1/2'
'y+1/2, -z+1/2, -x+1'
'-y, -z+1, x+1'
'y+3/4, x+3/4, -z+5/4'
'-y+1/4, -x+3/4, -z+3/4'
'y+1/4, -x+5/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+5/4'
'-x+3/4, z+5/4, y+3/4'
'-x+1/4, -z+3/4, -y+3/4'
'x+1/4, -z+5/4, y+5/4'
'z+3/4, y+3/4, -x+5/4'
'z+1/4, -y+5/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+1/4, -y+3/4, -x+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y+1/2, z+1'
'-x+1, y+1/2, -z+1/2'
'x+1, -y, -z+1'
'z+1/2, x, y+1/2'
'z+1, -x, -y+1'
'-z+1/2, -x+1/2, y+1'
'-z+1, x+1/2, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1, z+1/2, -x+1/2'
'y+1, -z, -x+1'
'-y+1/2, -z+1/2, x+1'
'y+5/4, x+1/4, -z+5/4'
'-y+3/4, -x+1/4, -z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-y+5/4, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+5/4'
'-x+5/4, z+3/4, y+3/4'
'-x+3/4, -z+1/4, -y+3/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+1/4, -x+5/4'
'z+3/4, -y+3/4, x+5/4'
'-z+5/4, y+3/4, x+3/4'
'-z+3/4, -y+1/4, -x+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1, y+1, -z'
'x+1, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y'
'z+1, -x+1/2, -y+1/2'
'-z+1/2, -x+1, y+1/2'
'-z+1, x+1, -y'
'y+1/2, z+1/2, x'
'-y+1, z+1, -x'
'y+1, -z+1/2, -x+1/2'
'-y+1/2, -z+1, x+1/2'
'y+5/4, x+3/4, -z+3/4'
'-y+3/4, -x+3/4, -z+1/4'
'y+3/4, -x+5/4, z+3/4'
'-y+5/4, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+3/4'
'-x+5/4, z+5/4, y+1/4'
'-x+3/4, -z+3/4, -y+1/4'
'x+3/4, -z+5/4, y+3/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+5/4, x+3/4'
'-z+5/4, y+5/4, x+1/4'
'-z+3/4, -y+3/4, -x+1/4'
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
N1 N 0.0357(3) 0.4538(3) 0.2241(2) 0.068(2) Uani 1 1 d .
C3 C 0.0568(3) 0.3856(3) 0.1327(3) 0.059(2) Uani 1 1 d .
C2 C 0.0883(3) 0.4309(3) 0.1451(3) 0.061(2) Uani 1 1 d .
C5 C 0.0328(7) 0.4601(5) 0.3228(3) 0.135(6) Uani 1 1 d D
H5A H 0.0088 0.4293 0.3212 0.19(7) Uiso 1 1 calc R
H5B H 0.0690 0.4460 0.3256 0.15(6) Uiso 1 1 calc R
C4 C 0.0288(3) 0.4885(4) 0.2694(3) 0.069(2) Uani 1 1 d .
C1 C 0.0745(3) 0.4643(4) 0.1925(3) 0.070(3) Uani 1 1 d .
H1 H 0.0953 0.4945 0.1995 0.084 Uiso 1 1 calc R
C6 C 0.0221(14) 0.4861(9) 0.3698(3) 0.21(2) Uani 1 1 d D
H6A H 0.0202 0.4597 0.3985 0.252 Uiso 1 1 calc R
H6B H 0.0519 0.5100 0.3778 0.252 Uiso 1 1 calc R
O1 O 0.0114(7) 0.3717(6) 0.1637(5) 0.182(6) Uani 1 1 d .
H1A H 0.0188 0.3742 0.1958 0.7(5) Uiso 1 1 calc R
O2 O 0.942(2) 0.442(2) 0.058(2) 0.71(7) Uani 1 3 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C1 N1 C4 117.0(7) . .
C2 C3 C2 119.8(8) 60_554 .
C2 C3 O1 118.8(8) 60_554 .
C2 C3 O1 121.4(8) . .
C3 C2 C3 120.2(8) 78_455 .
C3 C2 C1 120.1(7) 78_455 .
C3 C2 C1 119.6(7) . .
C6 C5 C4 121.4(11) . .
N1 C4 C5 113.8(9) . .
N1 C4 C4 109.6(6) . 26_554
C5 C4 C4 103.6(8) . 26_554
N1 C1 C2 123.5(8) . .
C6 C6 C5 115(2) 26_554 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.270(10) .
N1 C4 1.431(11) .
C3 C2 1.378(11) 60_554
C3 C2 1.406(11) .
C3 O1 1.408(16) .
C2 C3 1.378(11) 78_455
C2 C1 1.482(12) .
C5 C6 1.360(9) .
C5 C4 1.508(12) .
C4 C4 1.540(18) 26_554
C6 C6 1.30(5) 26_554
