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_7045681
_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         'C42 H60 Cu8 I2 N38 S6'
_chemical_formula_sum            'C42 H60 Cu8 I2 N38 S6'
_chemical_formula_weight         2051.76
_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
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-12-18 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                93.6941(9)
_cell_angle_beta                 95.8876(10)
_cell_angle_gamma                90.6089(9)
_cell_formula_units_Z            1
_cell_length_a                   10.33551(13)
_cell_length_b                   10.98757(11)
_cell_length_c                   15.67208(18)
_cell_measurement_reflns_used    17118
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.4430
_cell_measurement_theta_min      4.0230
_cell_volume                     1766.42(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     31.00  58.00   0.50    0.50    --    0.00  57.00-150.00   54
  2  \w     47.00  87.00   0.50    0.50    --    0.00  57.00-180.00   80
  3  \w     53.00  88.00   0.50    0.50    --    0.00  57.00 -30.00   70
  4  \w     -2.00  25.00   0.50    0.50    --    0.00  57.00 -30.00   54
  5  \w    -23.00   2.00   0.50    0.50    --    0.00  57.00-150.00   50
  6  \w    -29.00  15.00   0.50    0.50    --    0.00  57.00-180.00   88
  7  \w    -40.00  30.00   0.50    0.50    --    0.00 -38.00-150.00  140
  8  \w      6.00  69.00   0.50    0.50    --   94.60 -30.00-180.00  126
  9  \w     75.00 101.00   0.50    0.50    --   94.60 -30.00-180.00   52
 10  \w    101.00 127.00   0.50    0.50    --   94.60 -82.00 -60.00   52
 11  \w     87.00 120.00   0.50    0.50    --   94.60 -82.00-180.00   66
 12  \w     74.00 128.00   0.50    0.50    --   94.60 -30.00 -60.00  108
 13  \w     89.00 182.00   0.50    0.50    --   94.60   0.00  60.00  186
 14  \w    116.00 183.00   0.50    0.50    --   94.60  30.00 150.00  134
 15  \w     92.00 118.00   0.50    0.50    --   94.60 -82.00  30.00   52
 16  \w     84.00 110.00   0.50    0.50    --   94.60 -82.00   0.00   52
 17  \w     19.00  99.00   0.50    0.50    --   94.60 -82.00  60.00  160
 18  \w     18.00  44.00   0.50    0.50    --   94.60 -82.00-180.00   52
 19  \w      8.00 131.00   0.50    0.50    --   94.60 -82.00 -90.00  246
 20  \w     61.00 104.00   0.50    0.50    --   94.60  30.00 150.00   86
 21  \w      5.00 131.00   0.50    0.50    --   94.60 -82.00 120.00  252
 22  \w      8.00 124.00   0.50    0.50    --   94.60 -61.00 -90.00  232
 23  \w      5.00 110.00   0.50    0.50    --   94.60 -61.00 120.00  210
 24  \w      8.00  67.00   0.50    0.50    --   94.60   0.00  60.00  118
 25  \w     13.00  47.00   0.50    0.50    --   94.60 -30.00 -60.00   68
 26  \w    -85.00 -47.00   0.50    0.50    --    0.00 -38.00-150.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1111527000
_diffrn_orient_matrix_UB_12      0.0452932000
_diffrn_orient_matrix_UB_13      -0.0489329000
_diffrn_orient_matrix_UB_21      -0.0963084000
_diffrn_orient_matrix_UB_22      0.0087654000
_diffrn_orient_matrix_UB_23      -0.0810872000
_diffrn_orient_matrix_UB_31      -0.0288140000
_diffrn_orient_matrix_UB_32      0.1327340000
_diffrn_orient_matrix_UB_33      0.0289587000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18706
_diffrn_reflns_theta_full        73.85
_diffrn_reflns_theta_max         73.85
_diffrn_reflns_theta_min         2.84
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.666
_refine_diff_density_min         -3.530
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.420
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.420
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_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          0.1517
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                6878
_reflns_number_total             6928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00069g2.cif
_cod_data_source_block           complex-100K
_cod_depositor_comments
'Adding full bibliography for 7045679--7045681.cif.'
_cod_original_cell_volume        1766.42(3)
_cod_database_code               7045681
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 N19(H19a,H19b,H19c), C1(H1a,H1b,H1c), C5(H5a,H5b,H5c), C7(H7a,H7b,H7c),
 C8(H8a,H8b,H8c), C12(H12a,H12b,H12c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c),
  C19(H19d,H19e,H19f), C21(H21a,H21b,H21c)
;