#------------------------------------------------------------------------------
#$Date: 2018-09-12 03:48:10 +0300 (Wed, 12 Sep 2018) $
#$Revision: 210868 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/57/7115721.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_7115721
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         'C45 H27 N3 O13 Zn4'
_chemical_formula_sum            'C45 H27 N3 O16 Zn4'
_chemical_formula_weight         1127.18
_chemical_name_common            alpha-IRMOF-3-AMPh
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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                   25.5775(18)
_cell_length_b                   25.5775(18)
_cell_length_c                   25.5775(18)
_cell_measurement_reflns_used    2608
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.18
_cell_measurement_theta_min      2.39
_cell_volume                     16733(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       2
_diffrn_reflns_number            4009
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  0.9111
_exptl_absorpt_correction_T_min  0.8910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.542
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         4009
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0947
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2677
_refine_ls_wR_factor_ref         0.2881
_reflns_number_gt                2473
_reflns_number_total             4009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05265j2.cif
_cod_data_source_block           alpha-IRMOF-3-AMPh
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               7115721
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y+1/2, -z, x+1/2'
'z+1/2, -x+1/2, -y'
'-y, z+1/2, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y-1/2, z, -x-1/2'
'-z-1/2, x-1/2, y'
'y, -z-1/2, x-1/2'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y-1/2, z-1/2, x'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O4 O 0.2775(3) 0.3395(2) 0.1997(3) 0.087(2) Uani 1 1 d .
O5 O 0.2052(2) 0.3499(2) 0.2495(3) 0.090(2) Uani 1 1 d .
O3 O 0.2700(3) 0.2575(3) 0.1131(2) 0.088(2) Uani 1 1 d .
O2 O 0.1992(3) 0.1986(3) 0.1120(3) 0.097(2) Uani 1 1 d .
C3 C 0.2973(5) 0.5043(5) 0.1993(5) 0.101(3) Uiso 1 1 d .
H3 H 0.3221 0.5219 0.1793 0.121 Uiso 1 1 calc R
C5 C 0.2453(4) 0.3674(4) 0.2249(4) 0.072(2) Uiso 1 1 d .
C7 C 0.2933(6) 0.4490(6) 0.1959(5) 0.118(4) Uiso 1 1 d .
C4 C 0.2649(4) 0.5320(4) 0.2319(4) 0.096(3) Uiso 1 1 d .
C6 C 0.2526(4) 0.4247(4) 0.2261(4) 0.081(3) Uiso 1 1 d .
C1 C 0.2314(4) 0.2299(4) 0.0896(4) 0.085(3) Uiso 1 1 d .
C2 C 0.2254(5) 0.5080(4) 0.2615(5) 0.102(3) Uiso 1 1 d .
H2 H 0.2032 0.5277 0.2825 0.122 Uiso 1 1 calc R
C8 C 0.2205(4) 0.4541(4) 0.2584(4) 0.086(3) Uiso 1 1 d .
H8 H 0.1951 0.4373 0.2784 0.103 Uiso 1 1 calc R
N1 N 0.3257(6) 0.4205(5) 0.1676(7) 0.191(7) Uani 1 1 d D
H1 H 0.3188 0.3878 0.1716 0.229 Uiso 1 1 calc R
C11 C 0.3787(6) 0.3434(7) 0.1034(6) 0.164(7) Uiso 1 1 d D
H11 H 0.3450 0.3366 0.1154 0.196 Uiso 1 1 calc R
C12 C 0.4047(8) 0.3072(8) 0.0732(7) 0.200(8) Uiso 1 1 d D
H12 H 0.3838 0.2822 0.0571 0.239 Uiso 1 1 calc R
C14 C 0.4834(14) 0.3472(13) 0.0791(12) 0.325(16) Uiso 1 1 d D
H14 H 0.5185 0.3516 0.0709 0.390 Uiso 1 1 calc R
C10 C 0.4029(11) 0.3896(10) 0.1156(16) 0.45(3) Uani 1 1 d D
C9 C 0.3678(12) 0.4267(11) 0.1331(14) 0.36(2) Uiso 1 1 d D
C15 C 0.4573(12) 0.3858(14) 0.1072(13) 0.337(18) Uiso 1 1 d D
H15 H 0.4779 0.4118 0.1220 0.405 Uiso 1 1 calc R
C13 C 0.4579(10) 0.3032(13) 0.0637(11) 0.291(14) Uiso 1 1 d D
H13 H 0.4740 0.2742 0.0487 0.349 Uiso 1 1 calc R
O6 O 0.3875(11) 0.4756(8) 0.1363(14) 0.51(3) Uani 1 1 d D
Zn1 Zn 0.18427(4) 0.18427(4) 0.18427(4) 0.0571(5) Uani 1 3 d S
Zn2 Zn 0.27914(4) 0.26524(4) 0.18651(3) 0.0532(4) Uani 1 1 d .
O1 O 0.22879(17) 0.22879(17) 0.22879(17) 0.045(2) 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 0.0033 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'
Zn Zn 0.2839 1.4301 '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
C5 O4 Zn2 131.1(6) . .
C5 O5 Zn2 129.2(6) . 2
C1 O3 Zn2 125.6(6) . .
C1 O2 Zn1 132.5(7) . .
C4 C3 C7 120.5(13) . .
O4 C5 O5 124.9(9) . .
O4 C5 C6 119.2(9) . .
O5 C5 C6 115.8(9) . .
N1 C7 C3 122.6(14) . .
N1 C7 C6 120.7(13) . .
C3 C7 C6 116.7(13) . .
C3 C4 C2 122.5(12) . .
C3 C4 C1 117.1(11) . 21_665
C2 C4 C1 120.2(11) . 21_665
C8 C6 C7 121.0(11) . .
C8 C6 C5 118.4(9) . .
C7 C6 C5 120.5(10) . .
O2 C1 O3 126.5(10) . .
O2 C1 C4 120.4(10) . 20_565
O3 C1 C4 112.9(9) . 20_565
C8 C2 C4 118.0(11) . .
C2 C8 C6 121.3(11) . .
C7 N1 C9 139.9(18) . .
C12 C11 C10 119.3(17) . .
C13 C12 C11 128(2) . .
C13 C14 C15 121(4) . .
C9 C10 C11 112(2) . .
C9 C10 C15 137(3) . .
C11 C10 C15 111(2) . .
O6 C9 C10 114(2) . .
O6 C9 N1 111(2) . .
C10 C9 N1 129(3) . .
C14 C15 C10 127(3) . .
C14 C13 C12 111(3) . .
O2 Zn1 O2 109.7(2) 3 2
O2 Zn1 O2 109.7(2) 3 .
O2 Zn1 O2 109.7(2) 2 .
O2 Zn1 O1 109.3(2) 3 .
O2 Zn1 O1 109.3(2) 2 .
O2 Zn1 O1 109.3(2) . .
O3 Zn2 O5 109.9(3) . 3
O3 Zn2 O1 115.0(3) . .
O5 Zn2 O1 113.0(2) 3 .
O3 Zn2 O4 105.8(3) . .
O5 Zn2 O4 100.6(3) 3 .
O1 Zn2 O4 111.4(2) . .
O3 Zn2 Zn2 123.6(2) . 2
O5 Zn2 Zn2 125.39(19) 3 2
O1 Zn2 Zn2 35.53(11) . 2
O4 Zn2 Zn2 76.1(2) . 2
O3 Zn2 Zn2 131.8(2) . 3
O5 Zn2 Zn2 77.5(2) 3 3
O1 Zn2 Zn2 35.53(11) . 3
O4 Zn2 Zn2 119.9(2) . 3
Zn2 Zn2 Zn2 60.0 2 3
Zn2 O1 Zn2 108.9(2) 3 2
Zn2 O1 Zn2 108.9(2) 3 .
Zn2 O1 Zn2 108.9(2) 2 .
Zn2 O1 Zn1 110.0(2) 3 .
Zn2 O1 Zn1 110.0(2) 2 .
Zn2 O1 Zn1 110.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4 C5 1.266(11) .
O4 Zn2 1.930(6) .
O5 C5 1.286(11) .
O5 Zn2 1.914(6) 2
O3 C1 1.355(12) .
O3 Zn2 1.901(6) .
O2 C1 1.283(12) .
O2 Zn1 1.922(6) .
C3 C4 1.371(14) .
C3 C7 1.422(16) .
C5 C6 1.477(13) .
C7 N1 1.319(17) .
C7 C6 1.438(16) .
C4 C2 1.404(15) .
C4 C1 1.481(14) 21_665
C6 C8 1.386(13) .
C1 C4 1.481(14) 20_565
C2 C8 1.388(14) .
N1 C9 1.402(18) .
C11 C12 1.378(15) .
C11 C10 1.367(18) .
C12 C13 1.387(17) .
C14 C13 1.361(18) .
C14 C15 1.390(18) .
C10 C9 1.381(18) .
C10 C15 1.412(18) .
C9 O6 1.350(18) .
Zn1 O2 1.922(6) 3
Zn1 O2 1.922(6) 2
Zn1 O1 1.972(8) .
Zn2 O5 1.914(6) 3
Zn2 O1 1.923(3) .
Zn2 Zn2 3.1296(15) 2
Zn2 Zn2 3.1297(15) 3
O1 Zn2 1.923(3) 3
O1 Zn2 1.923(3) 2
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 -0.060 -0.021 -0.016 9011 3033 ' '
