Molecular Cage Impregnated Palladium Nanoparticles: Efficient, Additive-Free Heterogeneous Catalysts for Cyanation of Aryl Halides.
Mondal, Bijnaneswar; Acharyya, Koushik; Howlader, Prodip; Mukherjee, Partha Sarathi; Journal of the American Chemical Society 138 (2016) 1709–1716; doi:10.1021/jacs.5b13307

data_4130049
_publ_section_title
;
 Molecular Cage Impregnated Palladium Nanoparticles: Efficient,
 Additive-Free Heterogeneous Catalysts for Cyanation of Aryl Halides.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1709
_journal_page_last               1716
_journal_paper_doi               10.1021/jacs.5b13307
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C39 H27 N O3'
_chemical_formula_sum            'C39 H27 N O3'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 101.699(3)
_cell_angle_gamma                100.565(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5877(10)
_cell_length_b                   12.6416(14)
_cell_length_c                   14.4046(16)
_cell_measurement_reflns_used    8811
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.94
_cell_volume                     1390.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker D8 QUEST'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CMOS
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   empirical
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+0.2761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                3572
_reflns_number_total             4878
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja5b13307_si_002.cif
_cod_data_source_block           C
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4130049