Solvent-free synthesis of crystalline metal phosphate oxalates with a (4,6)-connected fsh topology.
Luan, Lindong; Li, Jing; Chen, Cheng; Lin, Zhien; Huang, Hui; Inorganic chemistry 54 (2015) 9387–9389; doi:10.1021/acs.inorgchem.5b01569

data_4346479
_publ_section_title
;
 Solvent-free synthesis of crystalline metal phosphate oxalates with a
 (4,6)-connected fsh topology.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9387
_journal_page_last               9389
_journal_paper_doi               10.1021/acs.inorgchem.5b01569
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C3 H5 Mn2 O15 P2, 2(H2 O), C5 H14 N2'
_chemical_formula_sum            'C8 H23 Mn2 N2 O17 P2'
_chemical_formula_weight         591.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
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Olex2 1.2
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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  1 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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  2 omega   20.00  104.00   1.0000    1.0000
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  3 omega   10.00  104.00   1.0000    1.0000
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  4 omega  -33.00   55.00   1.0000    1.0000
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    -       36.2921  -38.0000 -120.0000 88

  5 omega   23.00   90.00   1.0000    1.0000
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  6 omega    7.00  108.00   1.0000    1.0000
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  7 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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  8 omega   38.00   91.00   1.0000    2.1900
omega____ theta____ kappa____ phi______ frames
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  9 omega   70.00  178.00   1.0000    2.1900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -180.0000 108

 10 omega   91.00  176.00   1.0000    2.1900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -150.0000 85

 11 omega   38.00   91.00   1.0000    2.1900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 53

 12 omega   39.00  109.00   1.0000    2.1900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 70

 13 omega   38.00   91.00   1.0000    2.1900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 53

 14 omega   39.00  109.00   1.0000    2.1900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  120.0000 70

 15 omega   38.00   91.00   1.0000    2.1900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 53

 16 omega   39.00  109.00   1.0000    2.1900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 70

 17 omega   41.00  126.00   1.0000    2.1900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   60.0000 85

 18 omega   39.00  109.00   1.0000    2.1900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -90.0000 70

 19 omega   41.00  126.00   1.0000    2.1900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -180.0000 85

 20 omega   40.00   98.00   1.0000    2.1900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 58

 21 omega   38.00  116.00   1.0000    2.1900
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 78

 22 omega   37.00  146.00   1.0000    2.1900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  150.0000 109

 23 omega   17.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   38.0000 -150.0000 88

 24 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000   30.0000 94

 25 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000   60.0000 84

 26 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -99.0000 -120.0000 74

 27 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000  -60.0000 94

 28 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000  150.0000 94

 29 omega  -33.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -38.0000  -30.0000 88

 30 omega   70.00  127.00   1.0000    2.1900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000    0.0000 57
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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Numerical absorption correction based on gaussian integration over
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Empirical absorption correction using spherical harmonics,
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;
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'w=1/[\s^2^(Fo^2^)+(0.1973P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_chemical_oxdiff_formula         'C16 H38 Mn4 N4 O34 P4'
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 OW1(HW1A,HW1B), OW3(HW3A,HW3B)
2.b Free rotating group:
 OW2(HW2A,HW2B)
2.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), N1(H1A,H1B),
 N2(H2A,H2B)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O7(H7), O8(H8)
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_olex2_submission_special_instructions 'No special instructions were received'