Structural diversity of metal-organic frameworks based on a chalcone dicarboxylic acid ligand.
Xu, Hao; Zeng, Xianghua; Pan, Wei; Zhang, Junyong; Cao, Yangzheng; Guo, Haiyang; Xie, Jingli; Dalton transactions (Cambridge, England : 2003) 49 (2020) 5783–5786; doi:10.1039/d0dt00654h

data_7704160
_publ_section_title
;
 Structural diversity of metal-organic frameworks based on a chalcone
 dicarboxylic acid ligand.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5783
_journal_page_last               5786
_journal_paper_doi               10.1039/d0dt00654h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C22 H18 O6 Zn'
_chemical_formula_sum            'C22 H18 O6 Zn'
_chemical_formula_weight         443.73
_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     iterative
_audit_creation_date             2020-03-17
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
;
2020-03-19 deposited with the CCDC.	2020-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                106.267(4)
_cell_angle_beta                 99.849(4)
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_cell_formula_units_Z            2
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_cell_length_c                   14.2042(7)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.0990
_cell_measurement_theta_min      4.0260
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
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;
  1 omega   57.00  109.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
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  2 omega   57.00  109.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
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  3 omega   57.00  109.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827  178.0000    0.0000 52

  4 omega  -35.00   66.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
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  5 omega  -31.00   63.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
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  6 omega  -33.00   55.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
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  7 omega  -33.00   55.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -38.0000 -120.0000 88

  8 omega   57.00  109.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827  178.0000 -150.0000 52

  9 omega   -4.00   76.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -99.0000 -120.0000 80

 10 omega   24.00   96.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827 -135.0000   96.0000 72

 11 omega   37.00  146.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000 -120.0000 109

 12 omega   87.00  178.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  150.0000 91

 13 omega   40.00  126.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -135.0000   96.0000 86

 14 omega   39.00  110.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -90.0000 71

 15 omega   38.00   91.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 53

 16 omega   40.00  135.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 95

 17 omega   39.00  110.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  120.0000 71

 18 omega   40.00   98.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 58

 19 omega   40.00   98.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 58

 20 omega   40.00   98.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 58

 21 omega   39.00  110.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -120.0000 71

 22 omega   41.00  126.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -90.0000 85

 23 omega   70.00  178.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -90.0000 108

 24 omega   10.00  104.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827   77.0000  -90.0000 94

 25 omega   10.00  104.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827   77.0000   30.0000 94

 26 omega   10.00  104.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827   77.0000  150.0000 94

 27 omega   20.00  104.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827   57.0000 -120.0000 84

 28 omega   10.00  104.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827   77.0000  -30.0000 94

 29 omega   18.00  106.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827   38.0000 -180.0000 88

 30 omega   20.00  104.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827   57.0000  120.0000 84

 31 omega   87.00  130.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -30.0000 43

 32 omega   70.00  178.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   60.0000 108
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_33      -0.0006222000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0280
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_diffrn_source                   'Enhance (Cu) X-ray Source'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_restraints     0
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.4472P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
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_reflns_number_gt                3094
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00654h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7704160--7704162.cif.'
_cod_original_cell_volume        905.25(8)
_cod_database_code               7704160
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'Zn C H O N'
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C20(H20), C6(H6), C17(H17), C7(H7), C21(H21), C18(H18), C15(H15),
 C4(H4), C8(H8)
;
_shelx_res_checksum              14282
_olex2_submission_special_instructions 'No special instructions were received'