Polymeric copper(I)–NHC complexes with bulky bidentate (N^C) ligands: synthesis and solid-state luminescence
Arruri, Sathyanarayana; Réveret, François; Jouffret, Laurent; Boyer, Damien; Chadeyron, Genevieve; Cisnetti, Federico; Dalton Transactions  (2023) –; doi:10.1039/D3DT01669B

data_7713915
_publ_section_title
;
 Polymeric copper(I)--NHC complexes with bulky bidentate (N^C) ligands:
 synthesis and solid-state luminescence
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01669B
_journal_year                    2023
_chemical_formula_sum            'C44 H54 Cl4 Cu2 N12 O2'
_chemical_formula_weight         1051.87
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-25 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                91.902(4)
_cell_angle_beta                 93.379(4)
_cell_angle_gamma                113.401(3)
_cell_formula_units_Z            1
_cell_length_a                   10.2745(7)
_cell_length_b                   11.2131(7)
_cell_length_c                   11.3294(8)
_cell_measurement_reflns_used    1449
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.8869
_cell_measurement_theta_min      2.7295
_cell_volume                     1193.52(14)
_computing_cell_refinement       'APEX3 v2019.11-0 (Bruker AXS)'
_computing_data_collection       APEX2
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            92223
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.625
_diffrn_reflns_theta_min         2.597
_diffrn_source                   molybdene
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_T_max  0.9215
_exptl_absorpt_correction_T_min  0.7961
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.122
_refine_diff_density_max         2.054
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         7307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+1.6021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4788
_reflns_number_total             7307
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01669b2.cif
_cod_data_source_block           2023_CX40_a
_cod_database_code               7713915
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.777
_shelx_estimated_absorpt_t_max   0.871
_shelx_res_checksum              24116