Molecular Coordination-Switch in a New Role: Controlling Highly Selective Catalytic Hydrogenation with Switchability Function
Semwal, Shrivats; Choudhury, Joyanta; ACS Catalysis 6 (2016) 2424–; doi:10.1021/acscatal.6b00150

data_4513837
_publ_section_title
;
 Molecular Coordination-Switch in a New Role: Controlling Highly Selective
 Catalytic Hydrogenation with Switchability Function
;
_journal_issue                   4
_journal_name_full               'ACS Catalysis'
_journal_page_first              2424
_journal_paper_doi               10.1021/acscatal.6b00150
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C23 H26 I2 Ir N3'
_chemical_formula_weight         790.47
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 103.5200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0173(3)
_cell_length_b                   7.79300(10)
_cell_length_c                   19.3018(3)
_cell_measurement_reflns_used    47276
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.875
_cell_measurement_theta_min      1.231
_cell_volume                     2488.79(7)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47276
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.875
_diffrn_reflns_theta_min         1.231
_exptl_absorpt_coefficient_mu    7.859
_exptl_absorpt_correction_T_max  0.453
_exptl_absorpt_correction_T_min  0.242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_description       needle
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_refine_diff_density_max         3.435
_refine_diff_density_min         -2.289
_refine_diff_density_rms         0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         5950
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0808P)^2^+28.7862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4799
_reflns_number_total             5950
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs6b00150_si_002.cif
_cod_data_source_block           complex1
_cod_depositor_comments
'Adding full bibliography for 4513837--4513838.cif.'
_cod_database_code               4513837
_shelx_estimated_absorpt_t_min   0.244
_shelx_estimated_absorpt_t_max   0.452
_shelxl_version_number           2014-1
_shelx_res_checksum              33764
_shelx_hkl_checksum
'11994 ================================================END'