Amine-Ligated Approach for the Synthesis of Extra-Large-Pore Zinc Phosphites with qtz-h and bnn Topologies.
Wang, Kangcai; Bian, Yixuan; Li, Jing; Xu, Dingguo; Lin, Zhien; Inorganic chemistry 55 (2016) 3727–3729; doi:10.1021/acs.inorgchem.6b00589

data_4347776
_publ_section_title
;
 Amine-Ligated Approach for the Synthesis of Extra-Large-Pore Zinc
 Phosphites with qtz-h and bnn Topologies.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3727
_journal_page_last               3729
_journal_paper_doi               10.1021/acs.inorgchem.6b00589
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C16 H35 N4 O16 P4 Zn4'
_chemical_formula_sum            'C16 H36 N4 O16 P4 Zn4'
_chemical_formula_weight         925.85
_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
_audit_creation_date             2016-02-29
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Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
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_cell_length_c                   17.6047(6)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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;
  1 omega   23.00   90.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
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omega____ theta____ kappa____ phi______ frames
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  4 omega   20.00  104.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
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  5 omega  -33.00   55.00   1.0000    1.5300
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  6 omega   20.00  104.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
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  7 omega   20.00  104.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
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  8 omega    1.00   75.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
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  9 omega    7.00  108.00   1.0000    1.5300
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 10 omega   38.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 53

 11 omega   39.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
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 12 omega   39.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -60.0000 70

 13 omega   40.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 58

 14 omega   41.00  126.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000    0.0000 85

 15 omega   38.00  116.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 78

 16 omega   38.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 53

 17 omega   39.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 70

 18 omega   91.00  176.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   90.0000 85

 19 omega   40.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

 20 omega   40.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 58

 21 omega   40.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 58

 22 omega   38.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 53

 23 omega   38.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 53

 24 omega   38.00  116.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 78

 25 omega   39.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000   60.0000 138

 26 omega  -31.00   53.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -57.0000  -90.0000 84

 27 omega   10.00  104.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000 -150.0000 94

 28 omega   10.00  104.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000  150.0000 94

 29 omega   10.00  104.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000  -60.0000 94

 30 omega  -31.00   53.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -57.0000    0.0000 84

 31 omega   20.00  104.00   1.0000    1.5300
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000  120.0000 84
;
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_diffrn_orient_matrix_UB_33      -0.0445913000
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           CuK\a
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
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'w=1/[\s^2^(Fo^2^)+(0.0798P)^2^+1.2754P] where P=(Fo^2^+2Fc^2^)/3'
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All P(H) groups
2. Others
 Sof(P4)=1-FVAR(1)
 Sof(P4')=FVAR(1)
 Sof(O4')=Sof(O5')=Sof(O6')=1-FVAR(2)
 Sof(O4)=Sof(O5)=Sof(O6)=FVAR(2)
 Sof(O8')=Sof(O9')=1-FVAR(3)
 Sof(O8)=Sof(O9)=FVAR(3)
3.a Riding coordinates:
 P1(H1), P2(H2), P3(H3)
3.b Ternary CH refined with riding coordinates:
 N2(H2A), N4(H4)
3.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2B,H2C), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C)
;
_shelx_res_checksum              89224
_shelx_hkl_checksum              73340
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_olex2_submission_special_instructions 'No special instructions were received'