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_4003830
_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            'C7 H15 Cu2 I3 N4'
_chemical_formula_weight         663.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                101.614(4)
_cell_angle_beta                 96.329(3)
_cell_angle_gamma                103.651(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5340(3)
_cell_length_b                   8.0865(4)
_cell_length_c                   13.0150(5)
_cell_measurement_reflns_used    4680
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      3.68
_cell_volume                     744.31(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device       'four-circle diffractometer'
_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'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6200
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.991
_diffrn_reflns_theta_min         3.241
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95535
_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    2.958
_exptl_crystal_description       plate
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         6200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0286
_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^)+(0.0281P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5130
_reflns_number_total             6200
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by -179.9943\% 
 around [-0.00 1.00 -0.00] (reciprocal) or [0.27 0.95 0.14] (direct)
;
_cod_data_source_file            1.cif
_cod_data_source_block           MP24
_cod_depositor_comments
'Adding full bibliography for 4003830--4003832.cif.'
_cod_database_code               4003830
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.308
_shelx_estimated_absorpt_t_max   0.713
_shelx_res_checksum              25299
_shelx_hkl_checksum              31152