A new water stable zinc metal organic framework as an electrode material for hydrazine sensing
Sohail, Manzar; Altaf, Muhammad; Baig, Nadeem; Jamil, Rabia; Sher, Muhammad; Fazal, Atif; New Journal of Chemistry 42 (2018) 12486–; doi:10.1039/C8NJ01507D

data_7057528
_publ_section_title
;
 A new water stable zinc metal organic framework as an electrode material
 for hydrazine sensing
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12486
_journal_paper_doi               10.1039/C8NJ01507D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C18  H30  N4  O4  Zn1'
_chemical_formula_sum            'C13 H18 N2 O4 Zn0.5'
_chemical_formula_weight         298.98
_chemical_properties_physical    Photo-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
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_audit_creation_date             2016-02-07T20:13:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-01-09 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                86.849(10)
_cell_angle_beta                 78.013(10)
_cell_angle_gamma                66.215(11)
_cell_formula_units_Z            2
_cell_length_a                   8.2199(9)
_cell_length_b                   8.3508(10)
_cell_length_c                   11.2244(13)
_cell_measurement_reflns_used    1645
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.9430
_cell_measurement_theta_min      3.7510
_cell_measurement_wavelength     0.71073
_cell_volume                     689.30(15)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
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_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
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        (compiled Aug  3 2011,13:03:54)
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_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
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_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
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_diffrn_ambient_temperature      190(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.9954
_diffrn_measured_fraction_theta_max 0.5095
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0303919000
_diffrn_orient_matrix_UB_12      -0.0455619000
_diffrn_orient_matrix_UB_13      -0.0357334000
_diffrn_orient_matrix_UB_21      -0.0357693000
_diffrn_orient_matrix_UB_22      -0.0338138000
_diffrn_orient_matrix_UB_23      0.0536127000
_diffrn_orient_matrix_UB_31      -0.0840932000
_diffrn_orient_matrix_UB_32      0.0735230000
_diffrn_orient_matrix_UB_33      0.0051391000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5198
_diffrn_reflns_theta_full        26.3154
_diffrn_reflns_theta_max         29.1678
_diffrn_reflns_theta_min         3.2984
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97129
_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_density_diffrn    1.44
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             314
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMF and water'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.4
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+0.0819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.079
_reflns_number_gt                2600
_reflns_number_total             3117
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01507d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7057528.cif.'
_cod_original_formula_sum        'C13 H18 N2 O4 Zn0.50'
_cod_database_code               7057528