Two isomeric Zn(ii)-based metal‒organic frameworks constructed from a bifunctional triazolate‒carboxylate tecton exhibiting distinct gas sorption behaviors
Chen, Di-Ming; Tian, Jia-Yue; Fang, Shao-Ming; Liu, Chun-Sen; CrystEngComm 18 (2016) 2579–; doi:10.1039/C6CE00126B

data_7224547
_publ_section_title
;
 Two isomeric Zn(ii)-based metal--organic frameworks constructed from a
 bifunctional triazolate--carboxylate tecton exhibiting distinct gas
 sorption behaviors
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2579
_journal_paper_doi               10.1039/C6CE00126B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C18 H12 N6 O4 Zn'
_chemical_formula_sum            'C18 H12 N6 O4 Zn'
_chemical_formula_weight         441.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc1khfr7
_audit_creation_date             2015-12-28
_audit_creation_method
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Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-12-30 deposited with the CCDC.
2016-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.3420(3)
_cell_length_b                   15.8773(2)
_cell_length_c                   18.8550(3)
_cell_measurement_reflns_used    6907
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.6130
_cell_measurement_theta_min      5.1080
_cell_volume                     5191.61(14)
_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)
;
_computing_data_reduction
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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)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3031
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
  1 omega  136.00  170.00   1.0000   12.0400
omega____ theta____ kappa____ phi______ frames
    -      107.1410  125.0000   90.0000 34

  2 omega   48.00   89.00   1.0000   12.0400
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -30.0000    0.0000 41

  3 omega   38.00   71.00   1.0000   12.0400
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -45.0000 -120.0000 33

  4 omega   54.00   96.00   1.0000   12.0400
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -45.0000 -180.0000 42

  5 omega   34.00  121.00   1.0000   12.0400
omega____ theta____ kappa____ phi______ frames
    -      107.1410 -125.0000 -150.0000 87

  6 omega   34.00   90.00   1.0000   12.0400
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -30.0000   60.0000 56

  7 omega  -44.00   23.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5455   57.0000 -120.0000 67

  8 omega -113.00  -19.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5455  -38.0000  -90.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_11      0.0818343000
_diffrn_orient_matrix_UB_12      -0.0373258000
_diffrn_orient_matrix_UB_13      0.0063013000
_diffrn_orient_matrix_UB_21      0.0023378000
_diffrn_orient_matrix_UB_22      0.0246470000
_diffrn_orient_matrix_UB_23      0.0789507000
_diffrn_orient_matrix_UB_31      -0.0346240000
_diffrn_orient_matrix_UB_32      -0.0861198000
_diffrn_orient_matrix_UB_33      0.0198197000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13133
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.789
_diffrn_reflns_theta_min         4.445
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60199
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       needle
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1230P)^2^+1.8200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.1884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4344
_reflns_number_total             5136
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00126b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7224547--7224548.cif.'
_cod_original_cell_volume        5191.63(13)
_cod_database_code               7224547
_chemical_oxdiff_formula         'C H O N Ho'
_chemical_oxdiff_usercomment     '516 NTB'
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C12(H12), C13(H13), C16(H16), C19(H19), C20(H20), C21(H21),
 C24(H24), C26(H26), C30(H30), C31(H31)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'