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_4133128
_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         'C41 H42 N7 O Rh'
_chemical_formula_sum            'C41 H42 N7 O Rh'
_chemical_formula_weight         751.72
_chemical_melting_point          500
_chemical_name_common            Rh(OPh)diphenylacetylene
_chemical_name_systematic        Rh(OPh)diphenylacetylene
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.081(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.842(4)
_cell_length_b                   22.611(8)
_cell_length_c                   18.333(8)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.29
_cell_volume                     3570(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0889
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            67926
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_min         2.281
_diffrn_source                   normal
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       cuboidal
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6896
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0074P)^2^+4.7160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6244
_reflns_number_total             8843
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b08550_si_001.cif
_cod_data_source_block           17081_b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '500 K' was changed to
'500' -- the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4133128
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              2713
_shelx_hkl_checksum              5675