Bulky ligands protect molecular ruby from oxygen quenching
Stein, Laura; Wang, Cui; Förster, Christoph; Resch-Genger, Ute; Heinze, Katja; Dalton Transactions  (2022) –; doi:10.1039/D2DT02950B

data_7711705
_publ_section_title
;
 Bulky ligands protect molecular ruby from oxygen quenching
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02950B
_journal_year                    2022
_chemical_formula_sum            'C46 H54 B3 Cr F12 N14'
_chemical_formula_weight         1115.46
_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
;
2021-11-29 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                84.63(3)
_cell_angle_beta                 80.15(3)
_cell_angle_gamma                76.80(3)
_cell_formula_units_Z            2
_cell_length_a                   12.023(2)
_cell_length_b                   14.529(3)
_cell_length_c                   15.570(3)
_cell_measurement_reflns_used    32700
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      2.66
_cell_volume                     2604.7(9)
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area X-Red32 1.65.0.0 (STOE, 2018) 
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26987
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.918
_diffrn_reflns_theta_min         2.660
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  1.32033
_exptl_absorpt_correction_T_min  0.78473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
MULABS
R. H. Blessing, Acta Crystallogr. A 1995, 51, 33-38.
with PLATON
A. L. Spek, Acta Crystallogr. D 2009, 65, 148-155.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          1.100
_exptl_crystal_size_mid          0.647
_exptl_crystal_size_min          0.310
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         12324
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0489P)^2^+1.8841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1112
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10861
_reflns_number_total             12324
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02950b2.cif
_cod_data_source_block           lst39
_cod_original_cell_volume        2604.7(10)
_cod_database_code               7711705
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.726
_shelx_estimated_absorpt_t_max   0.910
_shelx_res_checksum              91242