A luminescent supramolecular Cu<sub>2</sub>I<sub>2</sub>(NH<sub>3</sub>)<sub>2</sub>-sandwiched Cu<sub>3</sub>(pyrazolate)<sub>3</sub> adduct as a temperature sensor.
Zhan, Shun-Ze; Jiang, Xia; Zheng, Ji; Huang, Xin-Da; Chen, Guang-Hui; Li, Dan; Dalton transactions (Cambridge, England : 2003) 47 (2018) 3679–3683; doi:10.1039/c8dt00069g

data_7045679
_publ_section_title
;
 A luminescent supramolecular
 Cu<sub>2</sub>I<sub>2</sub>(NH<sub>3</sub>)<sub>2</sub>-sandwiched
 Cu<sub>3</sub>(pyrazolate)<sub>3</sub> adduct as a temperature sensor.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3679
_journal_page_last               3683
_journal_paper_doi               10.1039/c8dt00069g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C7 H10 N6 S'
_chemical_formula_sum            'C7 H10 N6 S'
_chemical_formula_weight         210.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-03-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_audit_update_record
;
2017-12-18 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.259(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9716(4)
_cell_length_b                   6.9908(4)
_cell_length_c                   16.3989(6)
_cell_measurement_reflns_used    2050
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0006
_cell_measurement_theta_min      2.9079
_cell_volume                     1020.27(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -23.00   15.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -        8.1402  -99.0000    0.0000 38

  2 omega  -50.00   81.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -        8.1402    0.0000 -180.0000 131

  3 omega  -22.00    4.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.3745  -99.0000   30.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0317611000
_diffrn_orient_matrix_UB_12      0.0297215000
_diffrn_orient_matrix_UB_13      0.0354004000
_diffrn_orient_matrix_UB_21      -0.0618511000
_diffrn_orient_matrix_UB_22      -0.0621735000
_diffrn_orient_matrix_UB_23      -0.0107392000
_diffrn_orient_matrix_UB_31      0.0389916000
_diffrn_orient_matrix_UB_32      -0.0744317000
_diffrn_orient_matrix_UB_33      0.0230867000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4575
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.17
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                1463
_reflns_number_total             1797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00069g2.cif
_cod_data_source_block           HL-293K
_cod_depositor_comments
'Adding full bibliography for 7045679--7045681.cif.'
_cod_database_code               7045679
_chemical_oxdiff_formula         'C H N S'
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C)
;
_olex2_submission_special_instructions 'No special instructions were received'