Rhodium(III)-Catalyzed Nonaromatic sp2 C–H Activation/Annulation Using NHC as a Directing and Functionalizable Group
Thenarukandiyil, Ranjeesh; Thrikkykkal, Hridya; Choudhury, Joyanta; Organometallics 35 (2016) 3007–; doi:10.1021/acs.organomet.6b00530

data_4088887
_publ_section_title
;
 Rhodium(III)-Catalyzed Nonaromatic sp2 C--H Activation/Annulation Using
 NHC as a Directing and Functionalizable Group
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3007
_journal_paper_doi               10.1021/acs.organomet.6b00530
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C26 H21 Br N2'
_chemical_formula_weight         441.36
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.161(3)
_cell_angle_beta                 78.902(3)
_cell_angle_gamma                82.421(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7389(3)
_cell_length_b                   10.7415(6)
_cell_length_c                   14.8797(7)
_cell_measurement_reflns_used    5130
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.41
_cell_volume                     1035.92(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17074
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.998
_exptl_absorpt_correction_T_max  0.9673
_exptl_absorpt_correction_T_min  0.9304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             452
_refine_diff_density_max         1.856
_refine_diff_density_min         -0.913
_refine_diff_density_rms
'0.274 ===========================================END'
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.429
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0974
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3220
_refine_ls_wR_factor_ref         0.3487
_reflns_number_gt                4001
_reflns_number_total             5130
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om6b00530_si_002.cif
_cod_data_source_block           3c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4088887