The synthesis of pyrroles via acceptorless dehydrogenative condensation of secondary alcohols and 1,2-amino alcohols mediated by a robust and reusable catalyst based on nanometer-sized iridium particles
Forberg, Daniel; Obenauf, Johannes; Friedrich, Martin; Hühne, Sven-Martin; Mader, Werner; Motz, Günter; Kempe, Rhett; Catal. Sci. Technol. 4 (2014) 4188–; doi:10.1039/C4CY01018C

data_1517441
_publ_section_title
;
 The synthesis of pyrroles via acceptorless dehydrogenative condensation
 of secondary alcohols and 1,2-amino alcohols mediated by a robust and
 reusable catalyst based on nanometer-sized iridium particles
;
_journal_issue                   12
_journal_name_full               'Catal. Sci. Technol.'
_journal_page_first              4188
_journal_paper_doi               10.1039/C4CY01018C
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C23 H29 Ir N2'
_chemical_formula_sum            'C23 H29 Ir N2'
_chemical_formula_weight         525.68
_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_creation_method           SHELXL-2014
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_cell_angle_gamma                75.844(3)
_cell_formula_units_Z            4
_cell_length_a                   7.8138(3)
_cell_length_b                   14.5845(5)
_cell_length_c                   19.1054(7)
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_cell_measurement_temperature    133(2)
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_cell_measurement_theta_min      1.545
_cell_volume                     1965.70(13)
_computing_cell_refinement       STOE-XAREA
_computing_data_collection       STOE-XAREA
_computing_data_reduction        STOE-XAREA
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  STOE-STADIVARI
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.982
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_theta_max         28.973
_diffrn_reflns_theta_min         1.555
_exptl_absorpt_coefficient_mu    6.801
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_exptl_absorpt_correction_T_min  0.2571
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
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_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.186
_refine_diff_density_max         3.553
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_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         41743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0627
_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^)+(0.0953P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28827
_reflns_number_total             41743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cy01018c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 1517441.cif.'
_cod_database_code               1517441
_shelxl_version_number           2014-3
_shelx_res_checksum              8592