#------------------------------------------------------------------------------
#$Date: 2018-09-12 03:48:10 +0300 (Wed, 12 Sep 2018) $
#$Revision: 210868 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/57/7115722.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_7115722
loop_
_publ_author_name
'Dau, Phuong V.'
'Cohen, Seth M.'
_publ_section_title
;
 Modulating H₂ sorption in metal--organic frameworks via
 ordered functional groups
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   81
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              12154
_journal_page_last               12157
_journal_paper_doi               10.1039/c4cc05265j
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C24 N6 O13 Zn4'
_chemical_formula_sum            'C24 N6 O13 Zn4'
_chemical_formula_weight         841.78
_chemical_name_common            Beta-IRMOF-3-AMPh
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.7009(9)
_cell_length_b                   25.7009(9)
_cell_length_c                   25.7009(9)
_cell_measurement_reflns_used    3511
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.38
_cell_measurement_theta_min      3.44
_cell_volume                     16976.4(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            836
_diffrn_reflns_theta_full        67.96
_diffrn_reflns_theta_max         67.96
_diffrn_reflns_theta_min         2.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  0.9364
_exptl_absorpt_correction_T_min  0.9153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.274
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1581P)²+27.7262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2656
_refine_ls_wR_factor_ref         0.2699
_reflns_number_gt                744
_reflns_number_total             836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05265j2.cif
_cod_data_source_block           Beta-IRMOF-3-AMPh
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               7115722
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -z, y'
'x, z, -y'
'z, y, -x'
'-z, y, x'
'-y, x, z'
'y, -x, z'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'x, -y, -z'
'-x, y, -z'
'-x, -y, z'
'y, x, -z'
'-y, -x, -z'
'z, -y, x'
'-z, -y, -x'
'-x, z, y'
'-x, -z, -y'
'x, y+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-z, y+1/2, x+1/2'
'-y, x+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'x, -y+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y+1/2, z+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x+1/2, y, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-z+1/2, y, x+1/2'
'-y+1/2, x, z+1/2'
'y+1/2, -x, z+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y, -z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-z+1/2, y+1/2, x'
'-y+1/2, x+1/2, z'
'y+1/2, -x+1/2, z'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x+1/2, -y+1/2, z'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'-x, -y, -z'
'-x, z, -y'
'-x, -z, y'
'-z, -y, x'
'z, -y, -x'
'y, -x, -z'
'-y, x, -z'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-x, y, z'
'x, -y, z'
'x, y, -z'
'-y, -x, z'
'y, x, z'
'-z, y, -x'
'z, y, x'
'x, -z, -y'
'x, z, y'
'-x, -y+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'z, -y+1/2, -x+1/2'
'y, -x+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-x, y+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'x, y+1/2, -z+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x+1/2, -y, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'z+1/2, -y, -x+1/2'
'y+1/2, -x, -z+1/2'
'-y+1/2, x, -z+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'z+1/2, -y+1/2, -x'
'y+1/2, -x+1/2, -z'
'-y+1/2, x+1/2, -z'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'x+1/2, y+1/2, -z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
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
O2 O 0.21941(13) 0.21941(13) 0.13427(16) 0.0865(13) Uani 1 2 d S
C3 C 0.2176(3) 0.2176(3) 0.0263(3) 0.120(3) Uani 1 2 d S
C2 C 0.2500 0.2500 0.0540(3) 0.096(3) Uani 1 4 d S
C1 C 0.2500 0.2500 0.1116(3) 0.079(2) Uani 1 4 d S
N1 N 0.1812(9) 0.1812(9) 0.0533(11) 0.30(2) Uani 0.50 2 d SP
Zn1 Zn 0.20657(3) 0.20657(3) 0.20657(3) 0.0630(7) Uani 1 6 d S
O1 O 0.2500 0.2500 0.2500 0.057(2) Uani 1 24 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'
Zn Zn -1.5491 0.6778 '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 O2 Zn1 131.8(4) . .
C3 C3 C2 121.1(5) 114 .
C3 C3 N1 117.7(13) 114 .
C2 C3 N1 121.2(15) . .
C3 C2 C3 117.8(9) 90 .
C3 C2 C1 121.1(5) 90 .
C3 C2 C1 121.1(5) . .
O2 C1 O2 124.7(7) . 90
O2 C1 C2 117.7(3) . .
O2 C1 C2 117.7(3) 90 .
O2 Zn1 O2 107.73(16) 9 8
O2 Zn1 O2 107.73(16) 9 .
O2 Zn1 O2 107.73(16) 8 .
O2 Zn1 O1 111.16(15) 9 .
O2 Zn1 O1 111.16(15) 8 .
O2 Zn1 O1 111.16(15) . .
O2 Zn1 Zn1 124.33(12) 9 171
O2 Zn1 Zn1 124.33(12) 8 171
O2 Zn1 Zn1 75.90(15) . 171
O1 Zn1 Zn1 35.3 . 171
O2 Zn1 Zn1 124.33(12) 9 125
O2 Zn1 Zn1 75.90(15) 8 125
O2 Zn1 Zn1 124.33(12) . 125
O1 Zn1 Zn1 35.3 . 125
Zn1 Zn1 Zn1 60.0 171 125
O2 Zn1 Zn1 75.90(15) 9 146
O2 Zn1 Zn1 124.33(12) 8 146
O2 Zn1 Zn1 124.33(12) . 146
O1 Zn1 Zn1 35.3 . 146
Zn1 Zn1 Zn1 60.0 171 146
Zn1 Zn1 Zn1 60.0 125 146
Zn1 O1 Zn1 109.5 . 171
Zn1 O1 Zn1 109.5 . 125
Zn1 O1 Zn1 109.5 171 125
Zn1 O1 Zn1 109.5 . 146
Zn1 O1 Zn1 109.5 171 146
Zn1 O1 Zn1 109.5 125 146
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C1 1.255(6) .
O2 Zn1 1.916(4) .
C3 C3 1.351(16) 114
C3 C2 1.377(10) .
C3 N1 1.49(3) .
C2 C3 1.377(10) 90
C2 C1 1.482(10) .
C1 O2 1.255(6) 90
Zn1 O2 1.916(4) 9
Zn1 O2 1.916(4) 8
Zn1 O1 1.9333(11) .
Zn1 Zn1 3.1571(19) 171
Zn1 Zn1 3.1571(19) 125
Zn1 Zn1 3.1571(19) 146
O1 Zn1 1.9333(12) 171
O1 Zn1 1.9333(11) 125
O1 Zn1 1.9333(11) 146
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
_platon_squeeze_void_content
1 -0.022 -0.012 -0.009 11867 3166 ' '
