Helicenic N-heterocyclic carbene copper(I) complex displaying circularly polarized blue fluorescence.
Gauthier, Etienne S.; Kaczmarczyk, Dominika; Del Fré, Samuel; Favereau, Ludovic; Caytan, Elsa; Cordier, Marie; Vanthuyne, Nicolas; Williams, J. A. Gareth; Srebro-Hooper, Monika; Crassous, Jeanne; Dalton transactions (Cambridge, England : 2003)  (2022) –; doi:10.1039/d2dt01925f

data_7711365
_publ_section_title
;
 Helicenic N-heterocyclic carbene copper(I) complex displaying circularly
 polarized blue fluorescence.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt01925f
_journal_year                    2022
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C46 H37 Cl4 Cu N2'
_chemical_formula_sum            'C46 H37 Cl4 Cu N2'
_chemical_formula_weight         823.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-06-18 deposited with the CCDC.	2022-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8155(5)
_cell_length_b                   14.8725(7)
_cell_length_c                   20.4489(9)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.4931
_cell_measurement_theta_min      2.3222
_cell_measurement_wavelength     0.710730
_cell_volume                     3897.5(3)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0224163
_diffrn_orient_matrix_UB_12      0.0077896
_diffrn_orient_matrix_UB_13      0.0464972
_diffrn_orient_matrix_UB_21      0.0300229
_diffrn_orient_matrix_UB_22      -0.0601846
_diffrn_orient_matrix_UB_23      0.0110182
_diffrn_orient_matrix_UB_31      0.0684465
_diffrn_orient_matrix_UB_32      0.0289501
_diffrn_orient_matrix_UB_33      0.0103949
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22750
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.915
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.722
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0860P)^2^+5.8813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1638
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                7577
_reflns_number_total             8905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt01925f2.cif
_cod_data_source_block           EGA4081
_cod_database_code               7711365
_shelx_res_checksum              5207
_shelx_hkl_checksum              49949