Metal-templated enantioselective enamine/H-bonding dual activation catalysis
Haohua Huo; Chen Fu; Chuanyong Wang; Klaus Harms; Eric Meggers; Chem.Commun. 50 (2014) 10409–; doi:10.1039/C4cc04636F

data_7115562
_publ_section_title
;
 Metal-templated enantioselective enamine/H-bonding dual activation
 catalysis
;
_journal_name_full               Chem.Commun.
_journal_page_first              10409
_journal_paper_doi               10.1039/C4cc04636F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'4[C68 H73 Ir N5 O5]+, 2(I-), I3-, I5-, 3(C H2 Cl2), 5(H2 O)'
_chemical_formula_sum            'C275 H308 Cl6 I10 Ir4 N20 O25'
_chemical_formula_weight         6543.90
_chemical_name_common            cat112
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                105.6071(19)
_cell_angle_beta                 100.893(2)
_cell_angle_gamma                99.749(2)
_cell_formula_units_Z            1
_cell_length_a                   14.9997(6)
_cell_length_b                   20.6925(7)
_cell_length_c                   26.1024(10)
_cell_measurement_reflns_used    9717
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.2095
_cell_measurement_theta_min      2.5080
_cell_volume                     7451.9(5)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_collection       'BRUKER APEX2 2014.1-1'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
'SHELXS-97 (Sheldrick, 2008) XT V2014/1 (Bruker AXS Inc., 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            173852
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_min         2.005
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.930
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3238
_exptl_crystal_size_max          0.609
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.044
_refine_diff_density_max         4.544
_refine_diff_density_min         -2.517
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1746
_refine_ls_number_reflns         27246
_refine_ls_number_restraints     1352
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0682
_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^)+(0.0715P)^2^+72.4371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20449
_reflns_number_total             27246
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc04636f2.cif
_cod_data_source_block           cat112_0m_sq
_cod_database_code               7115562
_shelx_estimated_absorpt_t_min   0.268
_shelx_estimated_absorpt_t_max   0.882
_shelxl_version_number           2013-4
_shelx_res_checksum              62299
_shelx_fab_checksum              93651