Solvent-induced SC‒SC transformation within the ZnII‒triazole system: a promising MnO4− selective luminescent probe
Cheng, Lin; Xue, Chong-Yu; Wang, Ying; Yang, Dan-Dan; Zhang, Ying-Xin; Gao, Yi-Xuan; Day, Gregory S.; CrystEngComm 21 (2019) 3390–; doi:10.1039/C9CE00312F

data_7232776
_publ_section_title
;
 Solvent-induced SC--SC transformation within the ZnII--triazole system: a
 promising MnO4&#x2212; selective luminescent probe
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              3390
_journal_paper_doi               10.1039/C9CE00312F
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C24 H18 N12 O6 Zn'
_chemical_formula_weight         635.87
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-07 deposited with the CCDC.    2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                75.70(3)
_cell_angle_beta                 72.44(2)
_cell_angle_gamma                87.55(4)
_cell_formula_units_Z            2
_cell_length_a                   12.359(10)
_cell_length_b                   12.665(9)
_cell_length_c                   13.855(10)
_cell_measurement_reflns_used    6236
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.6
_cell_volume                     2002(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.1176
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17037
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         1.590
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.9024
_exptl_absorpt_correction_T_min  0.8801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_description       Prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7041
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0941
_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^)+(0.1341P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2594
_refine_ls_wR_factor_ref         0.2780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3289
_reflns_number_total             7041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00312f2.cif
_cod_data_source_block           shelx_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232773--7232779.cif.
;
_cod_database_code               7232776
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.880
_shelx_estimated_absorpt_t_max   0.902
_shelx_res_checksum              72845
_shelx_fab_checksum              45341