Bright Luminescent Lithium and Magnesium Carbene Complexes
Pinter, Piermaria; Schuesslbauer, Christoph; Watt, Fabian A.; Dickmann, Nicole; Herbst-Irmer, Regine; Morgenstern, Bernd; Gruenwald, Annette; Ullrich, Tobias; Zimmer, Michael; Hohloch, Stephan; Guldi, Dirk M.; Munz, Dominik; Chemical Science  (2021) –; doi:10.1039/D1SC00846C

data_1561842
_publ_section_title
;
 Bright Luminescent Lithium and Magnesium Carbene Complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC00846C
_journal_year                    2021
_chemical_formula_moiety         'C32 H41 N7, 4(C H Cl3), 2(I)'
_chemical_formula_sum            'C36 H45 Cl12 I2 N7'
_chemical_formula_weight         1254.99
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-03 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.486(2)
_cell_length_b                   27.199(3)
_cell_length_c                   13.881(2)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.0635
_cell_measurement_theta_min      2.2145
_cell_volume                     4714.1(11)
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.38A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            106086
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.105
_diffrn_reflns_theta_max         25.105
_diffrn_reflns_theta_min         1.631
_diffrn_source                   'BRUKER Rotating Anode'
_exptl_absorpt_coefficient_mu    2.051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   0.7426
_exptl_transmission_factor_min   0.6888
_refine_diff_density_max         1.608
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         4390
_refine_ls_number_restraints     1042
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0708P)^2^+20.0770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3648
_reflns_number_total             4390
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc00846c2.cif
_cod_data_source_block           3
_cod_database_code               1561842
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.797
_shelx_estimated_absorpt_t_max   0.899
_shelx_res_checksum              30882
_shelx_hkl_checksum              21724