#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:30:18 +0300 (Tue, 05 May 2020) $
#$Revision: 251665 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/38/7703826.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_7703826
loop_
_publ_author_name
'Li, Hai-Zhen'
'Du, Dong-Ying'
'Sun, Yayong'
'Wang, Fei'
'Zhang, Jian'
_publ_section_title
;
 Adjustment of the performance and stability of isostructural zeolitic
 tetrazolate-imidazolate frameworks.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4690
_journal_page_last               4693
_journal_paper_doi               10.1039/d0dt00791a
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C7 H4 N6 Zn'
_chemical_formula_sum            'C7 H4 N6 Zn'
_chemical_formula_weight         237.53
_space_group_crystal_system      cubic
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-10-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-28 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   17.0156(7)
_cell_length_b                   17.0156(7)
_cell_length_c                   17.0156(7)
_cell_measurement_reflns_used    1047
_cell_measurement_temperature    99.98(15)
_cell_measurement_theta_max      74.0620
_cell_measurement_theta_min      3.6500
_cell_volume                     4926.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00  92.10   0.45    1.00    --   41.29-130.00  51.00  138
  2  ω    100.00 160.75   0.45    3.00    --  108.23  81.00 -96.00  135
  3  ω     37.00  65.35   0.45    3.00    --  108.23 -77.00  90.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0682140000
_diffrn_orient_matrix_UB_12      0.0024205000
_diffrn_orient_matrix_UB_13      -0.0595448000
_diffrn_orient_matrix_UB_21      0.0484557000
_diffrn_orient_matrix_UB_22      -0.0548865000
_diffrn_orient_matrix_UB_23      0.0532287000
_diffrn_orient_matrix_UB_31      -0.0345820000
_diffrn_orient_matrix_UB_32      -0.0718677000
_diffrn_orient_matrix_UB_33      -0.0428041000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2188
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.203
_diffrn_reflns_theta_min         3.674
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.939
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details
;
 Flack x determined using 305 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0544
_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)+(0.1240P)²+2.3616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1661
_reflns_Friedel_coverage         0.674
_reflns_Friedel_fraction_full    0.844
_reflns_Friedel_fraction_max     0.836
_reflns_number_gt                782
_reflns_number_total             810
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00791a2.cif
_cod_data_source_block           ztif-9
_cod_depositor_comments
'Adding full bibliography for 7703825--7703826.cif.'
_cod_original_cell_volume        4926.6(6)
_cod_database_code               7703826
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Zn C N H'
_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.
;
_shelx_estimated_absorpt_t_max   0.698
_shelx_estimated_absorpt_t_min   0.698
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Shared sites
{C4, N2}
3. Uiso/Uaniso restraints and constraints
Uanis(C4) = Uanis(N2)
4. Others
 Fixed Sof: N2(0.5) C4(0.5) H2A(0.5) H2B(0.5) C3(0.125)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_olex2_date_sample_data_collection 2019-10-17
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.298
_oxdiff_exptl_absorpt_empirical_full_min 0.699
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'-x, z, -y'
'x, -y, -z'
'-x, -z, y'
'-z, -y, x'
'-x, y, -z'
'z, -y, -x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'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, z+1/2, -y+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-x+1/2, y+1/2, -z+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-y+1/2, z+1/2, -x+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, y+1/2, x+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 1.250000 1.000000 0.500000 0.0318(6) Uani 1 4 d S T P . .
C1 C 1.1265(3) 0.8735(3) 0.4875(7) 0.040(3) Uani 1 2 d S T P . .
N1 N 1.1820(3) 0.9097(3) 0.5288(3) 0.0371(13) Uani 1 1 d . . . . .
N2 N 1.1788(4) 0.8760(4) 0.6027(5) 0.0515(17) Uani 0.5 1 d . . . . .
C4 C 1.1788(4) 0.8760(4) 0.6027(5) 0.0515(17) Uani 0.5 1 d . . . . .
C2 C 1.1086(6) 0.8914(6) 0.4025(7) 0.058(3) Uani 1 2 d S T P . .
H2A H 1.091437 0.843480 0.376864 0.070 Uiso 0.5 1 calc R . . . .
H2B H 1.156520 0.908563 0.376864 0.070 Uiso 0.5 1 calc R . . . .
C3 C 1.0402(14) 0.9598(14) 0.390(2) 0.034(7) Uani 0.25 2 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'
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
_geom_angle_publ_flag
N1 Zn1 N1 109.86(16) . 29_756 ?
N1 Zn1 N1 108.7(3) . 6_576 ?
N1 Zn1 N1 108.7(3) 29_756 31_764 ?
N1 Zn1 N1 109.86(16) 31_764 6_576 ?
N1 Zn1 N1 109.86(16) 29_756 6_576 ?
N1 Zn1 N1 109.86(16) . 31_764 ?
N1 C1 N1 112.4(10) 19_775 . ?
N1 C1 C2 123.8(5) 19_775 . ?
N1 C1 C2 123.8(5) . . ?
C1 N1 Zn1 130.0(6) . . ?
C1 N1 C4 105.1(6) . . ?
C4 N1 Zn1 124.6(4) . . ?
N2 C4 N1 108.7(4) 19_775 . ?
C1 C2 C3 113.9(15) . . ?
C2 C3 C3 172.7(13) . 3_775 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.985(5) . ?
Zn1 N1 1.985(5) 31_764 ?
Zn1 N1 1.985(5) 6_576 ?
Zn1 N1 1.985(5) 29_756 ?
C1 N1 1.327(9) 19_775 ?
C1 N1 1.327(9) . ?
C1 C2 1.510(16) . ?
N1 C4 1.383(10) . ?
C2 C3 1.66(3) . ?
C3 C3 1.93(7) 3_775 ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.537 -0.294 -0.187 2380.6 406.5 ?
