Orchestrated catalytic double rollover annulation: Rapid access to N-enriched cationic and neutral PAHs
Karak, Pirudhan; Dutta, Champak; Dutta, Tanoy; Koner, Apurba Lal; Choudhury, Joyanta; Chemical Communications  (2019) –; doi:10.1039/C9CC02710F

data_7123502
_publ_section_title
;
 Orchestrated catalytic double rollover annulation: Rapid access to
 N-enriched cationic and neutral PAHs
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02710F
_journal_year                    2019
_chemical_formula_sum            'C60 H46 Cl2 F3 N4 O3 Rh S'
_chemical_formula_weight         1133.88
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc141pvq
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-09-18 deposited with the CCDC.    2019-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                77.0700(10)
_cell_angle_beta                 72.2960(10)
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_cell_formula_units_Z            2
_cell_length_a                   13.2046(2)
_cell_length_b                   13.3746(2)
_cell_length_c                   16.1248(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2552.96(7)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.910
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35119
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.407
_diffrn_reflns_theta_min         1.339
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         8392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0600P)^2^+4.1399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1209
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7144
_reflns_number_total             8392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02710f2.cif
_cod_data_source_block           shelx_CCDC4
_cod_original_cell_volume        2552.96(8)
_cod_database_code               7123502
_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.943
_shelxl_version_number           2014-3
_shelx_res_checksum              79370
_shelx_hkl_checksum              97553