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_7118932
_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_absolute_configuration unk
_chemical_formula_moiety         '0.25(C96 H208 N192 O32 Zn28), 3(B F4)'
_chemical_formula_sum            'C24 H52 B3 F12 N48 O8 Zn7'
_chemical_formula_weight         1859.22
_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_symmetry_Int_Tables_number      220
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_audit_creation_date             2016-03-01
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2016-03-15 deposited with the CCDC.
2016-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.3819(3)
_cell_length_b                   22.3819(3)
_cell_length_c                   22.3819(3)
_cell_measurement_reflns_used    13463
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4700
_cell_measurement_theta_min      2.5740
_cell_volume                     11212.2(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.9945
_diffrn_measured_fraction_theta_max 0.9945
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31466
_diffrn_reflns_theta_full        24.9528
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear, Rigaku, 2008'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.1013
_exptl_crystal_description       prism
_exptl_crystal_F_000             3726.2140
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
 ?
;
_refine_diff_density_max         0.7637
_refine_diff_density_min         -0.5217
_refine_diff_density_rms         0.1177
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.14(6)
_refine_ls_d_res_high            0.8424
_refine_ls_d_res_low             7.9132
_refine_ls_goodness_of_fit_ref   1.2923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    10
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1639
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.2799
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2665
_refine_ls_wR_factor_ref         0.2706
_reflns_Friedel_coverage         0.995
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              26
_reflns_limit_k_min              -26
_reflns_limit_l_max              18
_reflns_limit_l_min              -18
_reflns_number_gt                1596
_reflns_number_total             1639
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6cc00589f3.cif
_cod_data_source_block           TTF_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118929--7118932.cif.
;
_cod_original_sg_symbol_Hall     ' I -4bd 2c 3'
_cod_database_code               7118932
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 F1-F1
 2.5 with sigma of 0.01
3. Rigid bond restraints
 Zn2, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Zn2 \\sim O1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(F1) \\sim Ueq, Uanis(B1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(B1) \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
5. Others
 Fixed Sof: H1a(0.33333) H1b(0.33333) H2e(0.33333) H2d(0.33333)
6.a Rotating group:
 O1(H1a,H1b), O2(H2e,H2d)
6.b Me refined with riding coordinates:
 C2(H2a,H2b,H2c)
;
_olex2_submission_special_instructions 'No special instructions were received'