A rare (3,12)-connected zirconium metal‒organic framework with efficient iodine adsorption capacity and pH sensing
Guo, Bingbing; Li, Fugang; Wang, Chiming; Zhang, Liangliang; Sun, Daofeng; Journal of Materials Chemistry A 7 (2019) 13173–; doi:10.1039/C9TA03126J

data_7237664
_publ_section_title
;
 A rare (3,12)-connected zirconium metal--organic framework with efficient
 iodine adsorption capacity and pH sensing
;
_journal_issue                   21
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              13173
_journal_paper_doi               10.1039/C9TA03126J
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         '2(C24 H14 N2 O6), C5 N2'
_chemical_formula_sum            'C53 H32 N6 O12'
_chemical_formula_weight         944.84
_space_group_crystal_system      hexagonal
_space_group_IT_number           180
_space_group_name_Hall           'P 62 2 (0 0 4)'
_space_group_name_H-M_alt        'P 62 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-03-11 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   16.1173(7)
_cell_length_b                   16.1173(7)
_cell_length_c                   13.9126(7)
_cell_measurement_reflns_used    2677
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.7432
_cell_measurement_theta_min      3.1635
_cell_volume                     3129.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
  1 omega  -81.00    7.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4332  114.0000   66.0000 88

  2 omega -104.00  -49.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4332  -37.0000  -90.0000 55

  3 omega  123.00  168.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       99.6325  111.0000   60.0000 45

  4 omega   43.00  111.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       99.6325 -114.0000  -66.0000 68

  5 omega   37.00   92.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       99.6325  -25.0000 -180.0000 55

  6 omega   63.00   89.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       99.6325 -117.0000    0.0000 26

  7 omega   27.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       99.6325  -25.0000  120.0000 64

  8 omega   31.00   84.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       99.6325  -50.0000   30.0000 53
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0555326000
_diffrn_orient_matrix_UB_12      0.1080635000
_diffrn_orient_matrix_UB_13      -0.0224181000
_diffrn_orient_matrix_UB_21      0.0951139000
_diffrn_orient_matrix_UB_22      -0.0010883000
_diffrn_orient_matrix_UB_23      0.0034573000
_diffrn_orient_matrix_UB_31      -0.0083349000
_diffrn_orient_matrix_UB_32      -0.0220024000
_diffrn_orient_matrix_UB_33      -0.1083304000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6269
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        66.854
_diffrn_reflns_theta_max         66.854
_diffrn_reflns_theta_min         7.099
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       stick
_exptl_crystal_F_000             1464
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 659 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0848P)^2^+0.1105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.639
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                1736
_reflns_number_total             1842
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ta03126j2.cif
_cod_data_source_block           UPC-157
_cod_original_cell_volume        3129.8(6)
_cod_original_sg_symbol_Hall     'P 62 2c (0 0 1)'
_cod_database_code               7237664
_shelx_shelxl_version_number     2014/7
_cell_oxdiff_angle_alpha         89.801(9)
_cell_oxdiff_angle_beta          90.042(8)
_cell_oxdiff_angle_gamma         119.948(13)
_cell_oxdiff_length_a            16.0967(19)
_cell_oxdiff_length_b            16.122(2)
_cell_oxdiff_length_c            13.9188(12)
_cell_oxdiff_measurement_reflns_used 2677
_cell_oxdiff_volume              3129.8(6)
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     63.60
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
C16: within 3.7A with sigma of 0.005 and sigma for terminal atoms of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C13(H13), C14(H14), C10(H10), C9(H9), C3(H3), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'