Hybrids of cationic [4]helicene and N-heterocyclic carbene as ligands for complexes exhibiting (chir)optical properties in the far red spectral window.
Tarrieu, Robert; Delgado, Irene Hernandez; Zinna, Francesco; Dorcet, Vincent; Colombel-Rouen, Sophie; Crévisy, Christophe; Baslé, Olivier; Bosson, Johann; Lacour, Jérôme; Chemical communications (Cambridge, England) 57 (2021) 3793–3796; doi:10.1039/d1cc00898f

data_7128035
_publ_section_title
;
 Hybrids of cationic [4]helicene and N-heterocyclic carbene as ligands for
 complexes exhibiting (chir)optical properties in the far red spectral
 window.
;
_journal_issue                   31
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3793
_journal_page_last               3796
_journal_paper_doi               10.1039/d1cc00898f
_journal_volume                  57
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C51 H67 Cl3 F6 N4 O2 P Rh'
_chemical_formula_sum            'C51 H67 Cl3 F6 N4 O2 P Rh'
_chemical_formula_weight         1122.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-02-11 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.220(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8537(11)
_cell_length_b                   22.588(3)
_cell_length_c                   22.749(3)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.55
_cell_measurement_wavelength     0.71073
_cell_volume                     5023.2(11)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0168696
_diffrn_orient_matrix_UB_12      0.0239172
_diffrn_orient_matrix_UB_13      0.0353559
_diffrn_orient_matrix_UB_21      0.0155651
_diffrn_orient_matrix_UB_22      0.0372129
_diffrn_orient_matrix_UB_23      -0.0220067
_diffrn_orient_matrix_UB_31      -0.0996869
_diffrn_orient_matrix_UB_32      0.0017630
_diffrn_orient_matrix_UB_33      -0.0151337
_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  0.0841
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55617
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.980
_diffrn_source_current           1.0
_diffrn_source_power             50.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       stick
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.821
_refine_diff_density_min         -5.415
_refine_diff_density_rms         0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         11727
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.1861
_refine_ls_R_factor_gt           0.1633
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+171.4330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3558
_refine_ls_wR_factor_ref         0.3665
_reflns_number_gt                9687
_reflns_number_total             11727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc00898f2.cif
_cod_data_source_block           RT311
_cod_depositor_comments
'Adding full bibliography for 7128035--7128036.cif.'
_cod_original_cell_volume        5023.2(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128035
_shelx_res_checksum              39245
_shelx_hkl_checksum              70423