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_1561843
_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         'C80 H116 I4 Li6 N14 O4'
_chemical_formula_sum            'C80 H116 I4 Li6 N14 O4'
_chemical_formula_weight         1887.10
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-02 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.4710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.6296(4)
_cell_length_b                   18.3265(4)
_cell_length_c                   16.3230(4)
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.62
_cell_volume                     4368.32(19)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'APEX 3 (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS D8 Venture, Photon II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            76358
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.896
_diffrn_reflns_theta_min         2.129
_diffrn_source                   'INCOATEC I\^A?S microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: pentane, diethylether'
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         10413
_refine_ls_number_restraints     244
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0202
_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^)+(0.0180P)^2^+2.9565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9399
_reflns_number_total             10413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc00846c2.cif
_cod_data_source_block           sh4461_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1561843
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.785
_shelx_estimated_absorpt_t_max   0.871
_shelx_res_checksum              31699
_shelx_hkl_checksum              60900