Well-Defined Rhodium-Gallium Catalytic Sites in a Metal-Organic Framework: Promoter-Controlled Selectivity in Alkyne Semihydrogenation to E-Alkenes.
Desai, Sai Puneet; Ye, Jingyun; Zheng, Jian; Ferrandon, Magali S.; Webber, Thomas E.; Platero-Prats, Ana E; Duan, Jiaxin; Garcia-Holley, Paula; Camaioni, Donald M.; Chapman, Karena W.; Delferro, Massimiliano; Farha, Omar K.; Fulton, John L.; Gagliardi, Laura; Lercher, Johannes A.; Penn, R. Lee; Stein, Andreas; Lu, Connie C.; Journal of the American Chemical Society 140 (2018) 15309–15318; doi:10.1021/jacs.8b08550

data_4133127
_publ_section_title
;
 Well-Defined Rhodium-Gallium Catalytic Sites in a Metal-Organic
 Framework: Promoter-Controlled Selectivity in Alkyne Semihydrogenation to
 E-Alkenes.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15309
_journal_page_last               15318
_journal_paper_doi               10.1021/jacs.8b08550
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C22 H27 Ga N7 Rh, 0.5 (C2 H3 N)'
_chemical_formula_sum            'C23 H28.5 Ga N7.5 Rh'
_chemical_formula_weight         582.66
_chemical_name_common            GaRhMe
_chemical_name_systematic        GaRhMe
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.4625(7)
_cell_length_b                   12.5659(5)
_cell_length_c                   20.6692(9)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.29
_cell_volume                     4535.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXLE REV. 716 (HUBSCHLE 2011)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49790
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         1.971
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cuboidal
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6482
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5232
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+3.9832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4775
_reflns_number_total             5232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b08550_si_001.cif
_cod_data_source_block           17107_b
_cod_depositor_comments
;
The following automatic conversions were performed:

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_formula_sum        'C23 H28.50 Ga N7.50 Rh'
_cod_database_code               4133127
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.549
_shelx_estimated_absorpt_t_max   0.642
_shelx_res_checksum              44879
_shelx_hkl_checksum              59030