Family of Robust and Strongly Luminescent CuI-Based Hybrid Networks Made of Ionic and Dative Bonds
Artem’ev, Alexander V.; Davydova, Maria P.; Hei, Xiuze; Rakhmanova, Mariana I.; Samsonenko, Denis G.; Bagryanskaya, Irina Yu.; Brylev, Konstantin A.; Fedin, Vladimir P.; Chen, Jia-Shiang; Cotlet, Mircea; Li, Jing; Chemistry of Materials 32 (2020) 10708–10718; doi:10.1021/acs.chemmater.0c03984

data_4003832
_publ_section_title
;
 Family of Robust and Strongly Luminescent CuI-Based Hybrid Networks Made
 of Ionic and Dative Bonds
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              10708
_journal_page_last               10718
_journal_paper_doi               10.1021/acs.chemmater.0c03984
_journal_volume                  32
_journal_year                    2020
_chemical_formula_sum            'C9 H18 Cu4 I5 N5'
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_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
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_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
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_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
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_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
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_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -24
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_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.390
_exptl_crystal_description       stick
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
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_refine_diff_density_min         -0.717
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5023
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_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0084P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0305
_refine_ls_wR_factor_ref         0.0319
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4113
_reflns_number_total             5023
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            2.cif
_cod_data_source_block           md38
_cod_depositor_comments
'Adding full bibliography for 4003830--4003832.cif.'
_cod_original_cell_volume        2125.70(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4003832
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.202
_shelx_estimated_absorpt_t_max   0.663
_shelx_res_checksum              92185
_shelx_hkl_checksum              55411