Rh(iii)-Catalyzed regio- and stereoselective bisindolylation of vinyl acetate: an efficient approach toward (E)-1,2-bis(2-indolyl)ethenes
Qin, Wen-Bing; Li, Wei-Wei; Zhu, Peng-Fei; Mo, Xiao-Gang; Zhang, Hui-Jun; Wen, Ting-Bin; Organic Chemistry Frontiers 5 (2018) 1096–; doi:10.1039/C7QO01041A

data_1553951
_publ_section_title
;
 Rh(iii)-Catalyzed regio- and stereoselective bisindolylation of vinyl
 acetate: an efficient approach toward (E)-1,2-bis(2-indolyl)ethenes
;
_journal_issue                   7
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1096
_journal_paper_doi               10.1039/C7QO01041A
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         '2 (C25 H27 N2 O2 Rh), 3(H2 O)'
_chemical_formula_sum            'C25 H30 N2 O3.5 Rh'
_chemical_formula_weight         517.42
_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
_audit_update_record
;
2017-08-20 deposited with the CCDC.
2018-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                89.880(3)
_cell_angle_beta                 86.923(3)
_cell_angle_gamma                89.086(3)
_cell_formula_units_Z            4
_cell_length_a                   8.5997(3)
_cell_length_b                   11.3141(5)
_cell_length_c                   23.5957(9)
_cell_measurement_reflns_used    7071
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      62.2010
_cell_measurement_theta_min      2.7560
_cell_volume                     2292.21(16)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'Oxford Diffraction Gemini S Ultra diffractomerter'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13070
_diffrn_reflns_theta_full        62.14
_diffrn_reflns_theta_max         62.14
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    6.278
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED; (Oxford Diffraction, 2008)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.310
_refine_diff_density_min         -2.054
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0988P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                6506
_reflns_number_total             7094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qo01041a2.cif
_cod_data_source_block           Complex4
_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/RSC/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C25 H30 N2 O3.50 Rh'
_cod_database_code               1553951