Guest-induced SC-SC transformation within the first K/Cd heterodimetallic triazole complex: a luminescent sensor for high-explosives and cyano molecules.
Wang, Ying; Jia, Wei; Chen, Ran; Zhao, Xiao-Jun; Wang, Zhong-Liang; Chemical communications (Cambridge, England) 53 (2017) 636–639; doi:10.1039/c6cc09566f

data_7119310
_publ_section_title
;
 Guest-induced SC-SC transformation within the first K/Cd heterodimetallic
 triazole complex: a luminescent sensor for high-explosives and cyano
 molecules.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              636
_journal_page_last               639
_journal_paper_doi               10.1039/c6cc09566f
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C102 H98 Cd3 Cl6 K2 N36 O12'
_chemical_formula_weight         2648.26
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-02-04 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.19(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.136(3)
_cell_length_b                   13.126(3)
_cell_length_c                   34.238(7)
_cell_measurement_reflns_used    15766
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      28.0349
_cell_measurement_theta_min      1.5515
_cell_volume                     7252(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      113.1500
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1184
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            44639
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.551
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7775
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.211
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.0074(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         12543
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.1023
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1731P)^2^+20.9182P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2732
_refine_ls_wR_factor_ref         0.2903
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9602
_reflns_number_total             12543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc09566f2.cif
_cod_data_source_block           r130714f1
_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 
;
_cod_database_code               7119310
_shelx_estimated_absorpt_t_min   0.907
_shelx_estimated_absorpt_t_max   0.919
_shelxl_version_number           2013-2
_shelx_res_checksum              99834