#------------------------------------------------------------------------------
#$Date: 2018-09-12 03:48:10 +0300 (Wed, 12 Sep 2018) $
#$Revision: 210868 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/57/7115723.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_7115723
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 O13 Zn4'
_chemical_formula_sum            'C24 O13 Zn4'
_chemical_formula_weight         757.72
_chemical_name_common            IRMOF-3-AM2ClPh
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 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                   25.6590(13)
_cell_length_b                   25.6590(13)
_cell_length_c                   25.6590(13)
_cell_measurement_reflns_used    1961
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.02
_cell_measurement_theta_min      4.87
_cell_volume                     16893.5(15)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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    0.0511
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       2
_diffrn_reflns_number            1528
_diffrn_reflns_theta_full        69.42
_diffrn_reflns_theta_max         69.42
_diffrn_reflns_theta_min         4.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_max  0.9120
_exptl_absorpt_correction_T_min  0.8972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         1528
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0832
_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)+(0.1967P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2490
_refine_ls_wR_factor_ref         0.2783
_reflns_number_gt                948
_reflns_number_total             1528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05265j2.cif
_cod_data_source_block           IRMOF-3-AM2ClPh
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      F-43m
_cod_database_code               7115723
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, z+1/2'
'-y, -x+1/2, z+1/2'
'y, -x+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+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'
'-z, y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, -x, -z+1/2'
'-y+1/2, x, -z+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+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'
'-z+1/2, y, -x+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, -x+1/2, -z'
'-y+1/2, x+1/2, -z'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-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'
'-z+1/2, y+1/2, -x'
'-z+1/2, -y+1/2, x'
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
O1 O 0.2500 0.2500 0.2500 0.071(6) Uani 1 24 d S
O2 O 0.2182(4) 0.2182(4) 0.1337(5) 0.156(5) Uiso 1 2 d S
C1 C 0.2500 0.2500 0.1120(6) 0.110(6) Uani 1 4 d SD
C5 C 0.2500 0.2500 -0.0518(6) 0.114(6) Uani 1 4 d S
C2 C 0.2500 0.2500 0.0583(7) 0.173(12) Uani 1 4 d SD
C6 C 0.2500 0.2500 -0.1124(6) 0.163(13) Uani 1 4 d S
O4 O 0.2500 0.2500 -0.2500 0.066(6) Uani 1 24 d S
O3 O 0.2186(3) 0.2186(3) -0.1339(3) 0.164(6) Uani 1 2 d S
C4 C 0.2198(12) 0.2198(12) -0.0247(6) 0.29(2) Uani 1 2 d SD
C3 C 0.2199(8) 0.2199(8) 0.0252(5) 0.204(12) Uani 1 2 d SD
Zn1 Zn 0.20650(6) 0.20650(6) -0.20650(6) 0.0763(8) Uiso 1 6 d S
Zn2 Zn 0.20660(5) 0.20660(5) 0.20660(5) 0.0761(7) Uani 1 6 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'
Cl Cl 0.3639 0.7018 '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
Zn2 O1 Zn2 109.5 28 51
Zn2 O1 Zn2 109.5 28 74
Zn2 O1 Zn2 109.469(1) 51 74
Zn2 O1 Zn2 109.5 28 .
Zn2 O1 Zn2 109.5 51 .
Zn2 O1 Zn2 109.474(1) 74 .
C1 O2 Zn2 128.5(11) . .
O2 C1 O2 128.4(16) . 74
O2 C1 C2 115.8(8) . .
O2 C1 C2 115.8(8) 74 .
C4 C5 C4 115(3) 74 .
C4 C5 C6 122.5(13) 74 .
C4 C5 C6 122.4(13) . .
C1 C2 C3 127.9(11) . .
C1 C2 C3 127.9(11) . 74
C3 C2 C3 104(2) . 74
O3 C6 O3 128.3(15) . 74
O3 C6 C5 115.8(8) . .
O3 C6 C5 115.8(8) 74 .
Zn1 O4 Zn1 109.5 . 74
Zn1 O4 Zn1 109.5 . 28_554
Zn1 O4 Zn1 109.5 74 28_554
Zn1 O4 Zn1 109.5 . 51_554
Zn1 O4 Zn1 109.474(1) 74 51_554
Zn1 O4 Zn1 109.5 28_554 51_554
C6 O3 Zn1 129.1(10) . .
C3 C4 C5 122(4) . .
C4 C3 C2 128(4) . .
O3 Zn1 O3 106.9(4) . 11
O3 Zn1 O3 106.9(4) . 8
O3 Zn1 O3 106.8(4) 11 8
O3 Zn1 O4 112.0(4) . .
O3 Zn1 O4 112.0(4) 11 .
O3 Zn1 O4 112.0(4) 8 .
O3 Zn1 Zn1 76.7(4) . 74
O3 Zn1 Zn1 125.0(3) 11 74
O3 Zn1 Zn1 125.0(3) 8 74
O4 Zn1 Zn1 35.3 . 74
O3 Zn1 Zn1 125.0(3) . 28_554
O3 Zn1 Zn1 125.0(3) 11 28_554
O3 Zn1 Zn1 76.7(4) 8 28_554
O4 Zn1 Zn1 35.3 . 28_554
Zn1 Zn1 Zn1 60.0 74 28_554
O3 Zn1 Zn1 125.0(3) . 51_554
O3 Zn1 Zn1 76.7(4) 11 51_554
O3 Zn1 Zn1 125.0(3) 8 51_554
O4 Zn1 Zn1 35.3 . 51_554
Zn1 Zn1 Zn1 60.0 74 51_554
Zn1 Zn1 Zn1 60.0 28_554 51_554
O2 Zn2 O2 106.2(5) . 9
O2 Zn2 O2 106.2(5) . 5
O2 Zn2 O2 106.2(5) 9 5
O2 Zn2 O1 112.5(4) . .
O2 Zn2 O1 112.5(4) 9 .
O2 Zn2 O1 112.5(4) 5 .
O2 Zn2 Zn2 125.4(3) . 28
O2 Zn2 Zn2 125.4(3) 9 28
O2 Zn2 Zn2 77.3(4) 5 28
O1 Zn2 Zn2 35.3 . 28
O2 Zn2 Zn2 125.4(4) . 51
O2 Zn2 Zn2 77.3(4) 9 51
O2 Zn2 Zn2 125.4(3) 5 51
O1 Zn2 Zn2 35.3 . 51
Zn2 Zn2 Zn2 60.002(1) 28 51
O2 Zn2 Zn2 77.3(4) . 74
O2 Zn2 Zn2 125.4(4) 9 74
O2 Zn2 Zn2 125.4(4) 5 74
O1 Zn2 Zn2 35.3 . 74
Zn2 Zn2 Zn2 60.0 28 74
Zn2 Zn2 Zn2 60.0 51 74
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 Zn2 1.929(2) 28
O1 Zn2 1.929(2) 51
O1 Zn2 1.929(2) 74
O1 Zn2 1.929(2) .
O2 C1 1.280(16) .
O2 Zn2 1.917(14) .
C1 O2 1.280(16) 74
C1 C2 1.378(18) .
C5 C4 1.30(4) 74
C5 C4 1.30(4) .
C5 C6 1.55(2) .
C2 C3 1.38(3) .
C2 C3 1.38(3) 74
C6 O3 1.265(12) .
C6 O3 1.265(12) 74
O4 Zn1 1.933(2) .
O4 Zn1 1.933(2) 74
O4 Zn1 1.933(2) 28_554
O4 Zn1 1.933(2) 51_554
O3 Zn1 1.915(8) .
C4 C3 1.282(13) .
Zn1 O3 1.915(8) 11
Zn1 O3 1.915(8) 8
Zn1 Zn1 3.157(4) 74
Zn1 Zn1 3.157(4) 28_554
Zn1 Zn1 3.157(4) 51_554
Zn2 O2 1.917(14) 9
Zn2 O2 1.917(14) 5
Zn2 Zn2 3.150(3) 28
Zn2 Zn2 3.150(3) 51
Zn2 Zn2 3.150(3) 74
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 -0.013 -0.006 -0.005 13131 1740 ' '
