Binuclear molybdenum alkoxide as the versatile catalyst for the conversion of carbon dioxide
Chen, Jing-Huo; Deng, Cheng-Hua; Fang, Sheng; Ma, Jian-Gong; Cheng, Peng; Green Chemistry 20 (2018) 989–; doi:10.1039/C7GC03372A

data_7229843
_publ_section_title
;
 Binuclear molybdenum alkoxide as the versatile catalyst for the
 conversion of carbon dioxide
;
_journal_issue                   5
_journal_name_full               'Green Chemistry'
_journal_page_first              989
_journal_paper_doi               10.1039/C7GC03372A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C11 H6 O2'
_chemical_formula_sum            'C11 H6 O2'
_chemical_formula_weight         170.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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Olex2 1.2
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2017-04-14 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
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_cell_angle_alpha                86.384(7)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
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_diffrn_ambient_temperature      120(10)
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_diffrn_measured_fraction_theta_full 0.991
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  1 omega   -1.00   78.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9396   57.0000  -90.0000 79

  2 omega  -32.00    8.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2521  -77.0000  -90.0000 40

  3 omega  -85.00   25.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2521  -19.0000   60.0000 110

  4 omega   19.00   60.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9396  -99.0000  150.0000 41

  5 omega  -87.00    0.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2521  -57.0000    0.0000 87
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_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
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_diffrn_reflns_Laue_measured_fraction_full 0.991
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_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.092
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            'clear light colourless'
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+2.0553P] where P=(Fo^2^+2Fc^2^)/3'
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'Adding full bibliography for 7229843--7229844.cif.'
_cod_original_cell_volume        846.26(12)
_cod_database_code               7229843
_shelx_shelxl_version_number     2014/7
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_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C19(H19), C21(H21)
2.b Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3)
2.c :
 C20(H20), C22(H22)
;
_olex2_submission_special_instructions 'No special instructions were received'