Synthesis, crystal structure and Hirshfeld surface analysis of di-μ<sub>2</sub>-iodido-bis-[(2,2'-bi-quinoline-κ<sup>2</sup> <i>N</i>,<i>N</i>')copper(I)].
Temesgen, Ayalew W.; Novikov, Anton P.; Tskhovrebov, Alexander G.; Kultyshkina, Ekaterina K.; Le, Tuan Anh; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 132–135; doi:10.1107/S2056989023000634

data_2312159
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 di-&#x3bc;<sub>2</sub>-iodido-bis-[(2,2'-bi-quinoline-&#x3ba;<sup>2</sup>
 <i>N</i>,<i>N</i>')copper(I)].
;
_journal_coeditor_code           DJ2055
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              132
_journal_page_last               135
_journal_paper_doi               10.1107/S2056989023000634
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Cu2 I2 (C18 H12 N2)2]'
_chemical_formula_moiety         'C36 H24 Cu2 I2 N4'
_chemical_formula_sum            'C36 H24 Cu2 I2 N4'
_chemical_formula_weight         893.49
_chemical_name_systematic
;
Di-\m~2~-iodido-bis[(2,2'-biquinoline-\k^2^<i>N</i>,<i>N</i>')copper(I)]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                70.9328(8)
_cell_angle_beta                 76.1237(9)
_cell_angle_gamma                74.2486(9)
_cell_formula_units_Z            1
_cell_length_a                   8.2032(2)
_cell_length_b                   9.4084(3)
_cell_length_c                   10.8312(3)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.59
_cell_measurement_theta_min      2.34
_cell_volume                     749.84(4)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-III CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22231
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.638
_diffrn_reflns_theta_min         2.343
_exptl_absorpt_coefficient_mu    3.511
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.934
_refine_diff_density_min         -1.002
_refine_ls_extinction_coef       0.00061(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         5464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0209
_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^)+(0.0241P)^2^+0.2045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                4875
_reflns_number_total             5464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2055sup1.cif
_cod_data_source_block           I
_cod_database_code               2312159
_shelx_estimated_absorpt_t_min   0.678
_shelx_estimated_absorpt_t_max   0.817
_shelx_hkl_checksum              91743
_shelx_res_checksum              92499
_shelxl_version_number           .2013
_cod_database_fobs_code 2312159