Catalytic generation of <i>ortho</i>-quinone dimethides <i>via</i> donor/donor rhodium carbenes.
Gao, Mingchun; Ruiz, Jose M.; Jimenez, Emily; Lo, Anna; Laconsay, Croix J.; Fettinger, James C.; Tantillo, Dean J.; Shaw, Jared T.; Chemical science 14 (2023) 6443–6448; doi:10.1039/d3sc00734k

data_1569113
_publ_section_title
;
 Catalytic generation of <i>ortho</i>-quinone dimethides <i>via</i>
 donor/donor rhodium carbenes.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              6443
_journal_page_last               6448
_journal_paper_doi               10.1039/d3sc00734k
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         '4(C26 H21 N O2 S2), H2 O'
_chemical_formula_sum            'C104 H86 N4 O9 S8'
_chemical_formula_weight         1792.24
_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   mixed
_atom_sites_solution_primary     ShelXT
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-06-01 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                83.1131(13)
_cell_angle_beta                 89.8510(13)
_cell_angle_gamma                83.6116(14)
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_cell_length_b                   15.2440(3)
_cell_length_c                   33.4220(6)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      68.63
_cell_measurement_theta_min      3.08
_cell_volume                     4339.73(15)
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_collection       'Apex3 (2019.1) (Bruker, 2019)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Photon100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.985
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_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            28242
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.681
_diffrn_reflns_theta_min         2.663
_exptl_absorpt_coefficient_mu    2.424
_exptl_absorpt_correction_T_max  0.8384
_exptl_absorpt_correction_T_min  0.7250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.00127(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1175
_refine_ls_number_reflns         15752
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0609
_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^)+(0.0267P)^2^+5.6619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12023
_reflns_number_total             15752
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00734k2.cif
_cod_data_source_block           JF2975KFMI
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1569107--1569117.cif.
;
_cod_database_code               1569113
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.653
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              62076