#------------------------------------------------------------------------------
#$Date: 2019-11-24 00:55:46 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/98/4349825.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_4349825
loop_
_publ_author_name
'Li, Min-Yu'
'Zhang, Hai-Xia'
'Wang, Fei'
'Zhang, Jian'
_publ_section_title
;
 Synthesis of zeolitic tetrazolate-imidazolate frameworks (ZTIFs) in
 ethylene glycol
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              675
_journal_paper_doi               10.1039/C7QI00765E
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C26 H18 N32 O16 Zn5'
_chemical_formula_sum            'C26 H18 N32 O16 Zn5'
_chemical_formula_weight         1361.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-28 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0060(19)
_cell_length_b                   22.801(4)
_cell_length_c                   24.571(4)
_cell_measurement_reflns_used    8989
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.6395
_cell_volume                     6166.0(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23634
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.640
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    1.995
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9142
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_platon_squeeze_details
;
;
_refine_diff_density_max         1.427
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1095P)²+15.2663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.1893
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3355
_reflns_number_total             3551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7qi00765e2.cif
_cod_data_source_block           ZTIF-11
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4349825
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
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
Zn1 Zn 0.22308(4) 0.19602(2) 0.37430(2) 0.0341(2) Uani 1 1 d . . .
Zn2 Zn 0.0000 0.0000 0.2500 0.0385(3) Uani 1 4 d S T P
N1 N 0.2527(4) 0.19162(19) 0.45576(15) 0.0478(9) Uani 1 1 d . . .
N3 N 0.3900(3) 0.21909(16) 0.34845(13) 0.0377(7) Uani 1 1 d . . .
N4 N 0.2045(3) 0.11150(17) 0.35080(15) 0.0422(8) Uani 1 1 d . . .
N5 N 0.1517(3) 0.12946(16) 0.25701(13) 0.0419(8) Uani 1 1 d . . .
N6 N 0.4160(3) 0.30993(17) 0.39698(18) 0.0462(9) Uani 1 1 d . . .
O7 O 0.1892(4) 0.17993(16) 0.26089(14) 0.0545(8) Uani 1 1 d . . .
N8 N 0.5793(3) 0.25536(17) 0.35462(13) 0.0409(8) Uani 1 1 d . . .
C10 C 0.4614(3) 0.26129(19) 0.36647(15) 0.0355(8) Uani 1 1 d . . .
N11 N 0.1156(4) 0.03797(16) 0.30395(15) 0.0452(8) Uani 1 1 d . . .
O12 O 0.1109(4) 0.10805(15) 0.21455(13) 0.0570(8) Uani 1 1 d . . .
O13 O 0.4892(3) 0.34564(17) 0.41484(18) 0.0654(10) Uani 1 1 d . . .
O14 O 0.3056(3) 0.31315(18) 0.4032(2) 0.0688(12) Uani 1 1 d . . .
C15 C 0.1898(8) 0.1929(4) 0.5000 0.065(2) Uani 1 2 d S T P
H15A H 0.1035 0.1947 0.5000 0.078 Uiso 1 2 calc R U P
C16 C 0.4668(4) 0.1831(2) 0.3216(2) 0.0522(11) Uani 1 1 d . . .
H16A H 0.4444 0.1481 0.3031 0.063 Uiso 1 1 calc R U .
C18 C 0.1964(5) 0.0631(2) 0.3834(2) 0.0537(11) Uani 1 1 d . . .
H18A H 0.2238 0.0608 0.4200 0.064 Uiso 1 1 calc R U .
C19 C 0.5821(4) 0.2052(2) 0.3255(2) 0.0549(12) Uani 1 1 d . . .
H19A H 0.6528 0.1879 0.3101 0.066 Uiso 1 1 calc R U .
C20 C 0.1561(4) 0.09295(18) 0.30422(16) 0.0392(8) Uani 1 1 d . . .
C22 C 0.1426(5) 0.0186(2) 0.3551(2) 0.0553(12) Uani 1 1 d . . .
H22A H 0.1266 -0.0196 0.3687 0.066 Uiso 1 1 calc R U .
N27 N 0.3642(6) 0.1901(7) 0.4738(2) 0.226(8) Uani 1 1 d . . .
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
N8 Zn1 N3 120.20(14) 16_455 .
N8 Zn1 N4 112.35(15) 16_455 .
N3 Zn1 N4 104.55(15) . .
N8 Zn1 N1 113.23(16) 16_455 .
N3 Zn1 N1 100.22(15) . .
N4 Zn1 N1 104.52(16) . .
N11 Zn2 N11 129.5(2) . 4
N11 Zn2 N11 98.5(2) . 2
N11 Zn2 N11 102.5(2) 4 2
N11 Zn2 N11 102.5(2) . 3
N11 Zn2 N11 98.5(2) 4 3
N11 Zn2 N11 129.5(2) 2 3
C15 N1 N27 102.6(5) . .
C15 N1 Zn1 138.1(4) . .
N27 N1 Zn1 119.2(4) . .
C10 N3 C16 103.6(3) . .
C10 N3 Zn1 128.9(3) . .
C16 N3 Zn1 124.5(3) . .
C20 N4 C18 102.8(4) . .
C20 N4 Zn1 126.1(3) . .
C18 N4 Zn1 127.5(3) . .
O7 N5 O12 124.0(4) . .
O7 N5 C20 118.2(3) . .
O12 N5 C20 117.9(4) . .
O13 N6 O14 124.5(4) . .
O13 N6 C10 118.3(4) . .
O14 N6 C10 117.2(4) . .
C10 N8 C19 102.9(4) . .
C10 N8 Zn1 131.5(3) . 16
C19 N8 Zn1 125.6(3) . 16
N3 C10 N8 115.6(4) . .
N3 C10 N6 122.3(3) . .
N8 C10 N6 122.1(4) . .
C20 N11 C22 103.2(4) . .
C20 N11 Zn2 127.9(3) . .
C22 N11 Zn2 126.8(3) . .
N1 C15 N1 114.9(7) 10_556 .
N3 C16 C19 108.8(4) . .
C22 C18 N4 109.2(4) . .
N8 C19 C16 109.1(4) . .
N11 C20 N4 116.0(4) . .
N11 C20 N5 122.2(4) . .
N4 C20 N5 121.8(4) . .
N11 C22 C18 108.9(4) . .
N27 N27 N1 109.9(3) 10_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N8 1.992(3) 16_455
Zn1 N3 2.014(3) .
Zn1 N4 2.022(4) .
Zn1 N1 2.030(4) .
Zn2 N11 2.031(4) .
Zn2 N11 2.031(4) 4
Zn2 N11 2.031(4) 2
Zn2 N11 2.031(4) 3
N1 C15 1.289(6) .
N1 N27 1.306(8) .
N3 C10 1.319(5) .
N3 C16 1.350(5) .
N4 C20 1.331(5) .
N4 C18 1.367(6) .
N5 O7 1.226(5) .
N5 O12 1.236(5) .
N5 C20 1.429(5) .
N6 O13 1.226(5) .
N6 O14 1.227(5) .
N6 C10 1.429(6) .
N8 C10 1.336(5) .
N8 C19 1.350(6) .
N8 Zn1 1.992(3) 16
N11 C20 1.331(5) .
N11 C22 1.364(6) .
C15 N1 1.289(6) 10_556
C16 C19 1.369(6) .
C18 C22 1.367(7) .
N27 N27 1.286(12) 10_556
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
1 -0.210 0.000 -0.028 1021.3 36.4
2 -0.018 0.500 0.135 1021.3 36.4
