Diverse tetrahedral tetrazolate frameworks with N-rich surface.
Tang, Yu-Huan; Wang, Fei; Liu, Jin-Xiu; Zhang, Jian; Chemical communications (Cambridge, England) 52 (2016) 5625–5628; doi:10.1039/c6cc00589f

data_7118930
_publ_section_title
;
 Diverse tetrahedral tetrazolate frameworks with N-rich surface.
;
_journal_issue                   32
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5625
_journal_page_last               5628
_journal_paper_doi               10.1039/c6cc00589f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C4 H6 N8 O0 Zn'
_chemical_formula_sum            'C4 H6 N8 O0 Zn'
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_space_group_crystal_system      cubic
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_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
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_audit_update_record
;
2016-02-18 deposited with the CCDC.
2016-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
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_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_full 0.992
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_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.992
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_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.877
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_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71074
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.934
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 181 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         747
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0479
_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/[\s^2^(Fo^2^)+(0.0674P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.593
_reflns_Friedel_fraction_full    0.734
_reflns_Friedel_fraction_max     0.734
_reflns_number_gt                639
_reflns_number_total             747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc00589f2.cif
_cod_data_source_block           TTF_4a
_cod_depositor_comments
'Adding full bibliography for 7118929--7118932.cif.'
_cod_original_cell_volume        4938.4(3)
_cod_database_code               7118930
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.757
_shelx_res_checksum              78681