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_7045680
_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_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-12-18 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                93.946(3)
_cell_angle_beta                 95.294(3)
_cell_angle_gamma                91.410(3)
_cell_formula_units_Z            1
_cell_length_a                   10.4769(4)
_cell_length_b                   11.0875(4)
_cell_length_c                   15.7405(6)
_cell_measurement_reflns_used    4386
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6070
_cell_measurement_theta_min      3.4050
_cell_volume                     1815.46(12)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11217
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    3.380
_exptl_absorpt_correction_T_max  0.6872
_exptl_absorpt_correction_T_min  0.6311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.651
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     443
_refine_ls_number_reflns         6349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+3.5020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                4806
_reflns_number_total             6349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00069g2.cif
_cod_data_source_block           complex-293K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 7045679--7045681.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7045680