Annulating thiazolium cations via direct double C–H activation strategy: Rh–N,S-heterocyclic carbene is the key
Dutta, Champak; Sainaba, Arppitha Baby; Choudhury, Joyanta; Chemical Communications  (2018) –; doi:10.1039/C8CC07531J

data_7122738
_publ_section_title
;
 Annulating thiazolium cations via direct double C--H activation strategy:
 Rh--N,S-heterocyclic carbene is the key
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC07531J
_journal_year                    2018
_chemical_formula_sum            'C26 H22 F6 N P S'
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-15 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.254(2)
_cell_angle_gamma                90
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_cell_length_c                   12.5689(3)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.25
_cell_volume                     2380.18(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.949
_diffrn_reflns_theta_min         2.011
_exptl_absorpt_coefficient_mu    0.266
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1080
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5689
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_refine_ls_restrained_S_all      1.301
_refine_ls_R_factor_all          0.0799
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                4421
_reflns_number_total             5689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc07531j2.cif
_cod_data_source_block           M1_a_CCDC1
_cod_database_code               7122738
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              5864