#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:07:22 +0300 (Wed, 05 Apr 2017) $
#$Revision: 194927 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/97/7119781.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_7119781
loop_
_publ_author_name
'Bajpai, Alankriti'
'Lusi, Matteo'
'Zaworotko, Michael J.'
_publ_section_title
;
 The role of weak interactions in controlling the mode of interpenetration
 in hybrid ultramicroporous materials.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3978
_journal_paper_doi               10.1039/c6cc10217d
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C52 H16 F6 N4 O4 Si Zn'
_chemical_formula_weight         968.15
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-12-23 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.9961(7)
_cell_length_b                   24.9961(7)
_cell_length_c                   7.4414(2)
_cell_measurement_reflns_used    435
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      2
_cell_volume                     4649.4(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker d8 Quest'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1938
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            29037
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.866
_diffrn_reflns_theta_min         3.536
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.692
_exptl_crystal_description       needle
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1242
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0740
_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)+(0.1144P)²+10.9741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1158
_reflns_number_total             1242
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc10217d2.cif
_cod_data_source_block           SIFSIX-16-Zn-i
_cod_depositor_comments
'Adding full bibliography for 7119779--7119781.cif.'
_cod_original_cell_volume        4649.4(3)
_cod_database_code               7119781
_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           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'-x, y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'x, -y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.5000 0.5000 0.0180(5) Uani 1 16 d S T P A .
Si1 Si 0.5000 0.5000 0.0000 0.0334(8) Uani 1 16 d S T P . .
F1 F 0.5000 0.5000 0.2277(6) 0.0480(14) Uani 1 8 d S T P . .
N1 N 0.5000 0.41503(17) 0.5000 0.0315(11) Uani 1 4 d S T P . .
F2 F 0.54544(15) 0.54544(15) 0.0000 0.137(3) Uani 1 4 d S TU P . .
C2 C 0.4723(3) 0.3874(2) 0.3775(8) 0.0462(16) Uani 0.5 1 d . . P A -1
H2 H 0.4530 0.4066 0.2885 0.055 Uiso 0.25 1 calc R U P A -1
C3 C 0.4705(3) 0.3329(3) 0.3739(10) 0.058(2) Uani 0.5 1 d . . P A -1
H3 H 0.4494 0.3149 0.2867 0.070 Uiso 0.25 1 calc R U P A -1
C4 C 0.5000 0.3039(3) 0.5000 0.0514(17) Uani 1 4 d S T P . .
C5 C 0.5000 0.2463(3) 0.5000 0.064(2) Uani 1 4 d S T P A .
C6 C 0.5000 0.1990(3) 0.5000 0.065(2) Uani 1 4 d S T P . .
C7 C 0.5000 0.1412(2) 0.5000 0.0498(18) Uani 1 4 d S T P A .
C8 C 0.4560(3) 0.1132(2) 0.4404(9) 0.0529(19) Uani 0.5 1 d . . P A -1
H8 H 0.4255 0.1321 0.3983 0.064 Uiso 0.25 1 calc R U P A -1
C9 C 0.4556(3) 0.0583(2) 0.4412(9) 0.0455(16) Uani 0.5 1 d . . P A -1
H9 H 0.4247 0.0397 0.4011 0.055 Uiso 0.25 1 calc R U P A -1
C10 C 0.5000 0.0297(2) 0.5000 0.0376(14) Uani 1 4 d S T P . .
O1 O 0.6227(4) 0.6227(4) 0.0000 0.296(12) Uani 1 4 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 0.0181 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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'
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
F1 Zn1 F1 180.0 17_666 .
F1 Zn1 N1 90.000(1) 17_666 18_566
F1 Zn1 N1 90.000(1) . 18_566
F1 Zn1 N1 90.000(1) 17_666 2_655
F1 Zn1 N1 90.000(1) . 2_655
N1 Zn1 N1 180.0 18_566 2_655
F1 Zn1 N1 90.0 17_666 17_666
F1 Zn1 N1 90.0 . 17_666
N1 Zn1 N1 90.0 18_566 17_666
N1 Zn1 N1 90.0 2_655 17_666
F1 Zn1 N1 90.0 17_666 .
F1 Zn1 N1 90.0 . .
N1 Zn1 N1 90.0 18_566 .
N1 Zn1 N1 90.0 2_655 .
N1 Zn1 N1 180.0 17_666 .
F2 Si1 F2 180.00(19) . 17_665
F2 Si1 F2 90.000(1) . 18_565
F2 Si1 F2 90.0 17_665 18_565
F2 Si1 F2 90.0 . 2_655
F2 Si1 F2 90.000(1) 17_665 2_655
F2 Si1 F2 180.00(19) 18_565 2_655
F2 Si1 F1 90.000(1) . .
F2 Si1 F1 90.000(1) 17_665 .
F2 Si1 F1 90.000(1) 18_565 .
F2 Si1 F1 90.000(1) 2_655 .
F2 Si1 F1 90.000(1) . 17_665
F2 Si1 F1 90.000(1) 17_665 17_665
F2 Si1 F1 90.000(1) 18_565 17_665
F2 Si1 F1 90.000(1) 2_655 17_665
F1 Si1 F1 180.0 . 17_665
Si1 F1 Zn1 180.0 . .
C2 N1 Zn1 121.1(3) . .
N1 C2 C3 123.2(6) . .
N1 C2 H2 118.4 . .
C3 C2 H2 118.4 . .
C2 C3 C4 119.2(6) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C3 C4 C5 121.3(4) . .
C6 C5 C4 180.0 . .
C5 C6 C7 180.0 . .
C8 C7 C6 120.5(3) . .
C9 C8 C7 120.8(6) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C8 C9 C10 120.7(6) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C9 C10 C10 121.0(3) . 17_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 F1 2.027(4) 17_666
Zn1 F1 2.027(4) .
Zn1 N1 2.124(4) 18_566
Zn1 N1 2.124(4) 2_655
Zn1 N1 2.124(4) 17_666
Zn1 N1 2.124(4) .
Si1 F2 1.606(5) .
Si1 F2 1.606(5) 17_665
Si1 F2 1.606(5) 18_565
Si1 F2 1.606(5) 2_655
Si1 F1 1.694(4) .
Si1 F1 1.694(4) 17_665
N1 C2 1.337(6) .
C2 C3 1.362(9) .
C2 H2 0.9500 .
C3 C4 1.396(8) .
C3 H3 0.9500 .
C4 C5 1.440(9) .
C5 C6 1.181(10) .
C6 C7 1.446(9) .
C7 C8 1.378(8) .
C8 C9 1.371(9) .
C8 H8 0.9500 .
C9 C10 1.391(7) .
C9 H9 0.9500 .
C10 C10 1.485(11) 17_656
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 0.063 0.287 -0.223 2419 663 ' '
