I2-induced SC-SC transformation within two-dimensional Zn(ii)-triazole framework: an ideal detector of cyano-containing molecules.
Wang, Ying; Yi, Jin-Min; Zhang, Meng-Yuan; Xu, Ping; Zhao, Xiao-Jun; Chemical communications (Cambridge, England) 52 (2016) 3099–3102; doi:10.1039/c5cc09279e

data_7118334
_publ_section_title
;
 I2-induced SC-SC transformation within two-dimensional Zn(ii)-triazole
 framework: an ideal detector of cyano-containing molecules.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3099
_journal_page_last               3102
_journal_paper_doi               10.1039/c5cc09279e
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C44 H33 I N12 O7.5 S2 Zn2'
_chemical_formula_weight         1171.58
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-10-21 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;
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_cell_angle_gamma                74.295(4)
_cell_formula_units_Z            2
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_cell_length_b                   15.624(4)
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_cell_measurement_reflns_used    7069
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.24
_cell_volume                     2281.3(11)
_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'Bruker SHELXTL'
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_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_laue_measured_fraction_full 0.992
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_diffrn_reflns_number            14692
_diffrn_reflns_point_group_measured_fraction_full 0.992
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_exptl_absorpt_coefficient_mu    1.887
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_refine_ls_R_factor_gt           0.1091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.4000P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4248
_refine_ls_wR_factor_ref         0.4389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8913
_reflns_number_total             10602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc09279e2.cif
_cod_data_source_block           150724a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

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

 Adding full bibliography for 7118332--7118334.cif.
;
_cod_original_formula_sum        'C44 H33 I N12 O7.50 S2 Zn2'
_cod_database_code               7118334
_shelx_estimated_absorpt_t_min   0.682
_shelx_estimated_absorpt_t_max   0.740
_shelxl_version_number           2013-2
_shelx_res_checksum              25177