Potassium Yttrium Ate Complexes: Synergistic Effect Enabled Reversible H2 Activation and Catalytic Hydrogenation
Zhai, Dan-Dan; Du, Hui-Zhen; Zhang, Xiang-Yu; Liu, Yu-Feng; Guan, Bing-Tao; ACS Catalysis 9 (2019) 8766–; doi:10.1021/acscatal.9b02899

data_4514843
_publ_section_title
;
 Potassium Yttrium Ate Complexes: Synergistic Effect Enabled Reversible H2
 Activation and Catalytic Hydrogenation
;
_journal_issue                   9
_journal_name_full               'ACS Catalysis'
_journal_page_first              8766
_journal_paper_doi               10.1021/acscatal.9b02899
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C29 H69 K N3 O Si6 Y'
_chemical_formula_weight         772.42
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.915(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.344(2)
_cell_length_b                   11.734(2)
_cell_length_c                   31.997(6)
_cell_measurement_reflns_used    7586
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4253.6(13)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
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_exptl_crystal_colour            Colorless
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_exptl_crystal_description       Prism
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_refine_ls_R_factor_all          0.1075
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_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+51.0801P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            cs9b02899_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        4253.8(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4514843