Bis(carboxyphenyl)-1,2,4-triazole Based Metal-Organic Frameworks: Impact of Metal Ion Substitution on Adsorption Performance.
Kobalz, K.; Kobalz, M.; Möllmer, J; Junghans, U.; Lange, M.; Bergmann, J.; Dietrich, S.; Wecks, M.; Gläser, R; Krautscheid, H.; Inorganic chemistry 55 (2016) 6938–6948; doi:10.1021/acs.inorgchem.6b00530

data_4347733
_publ_section_title
;
 Bis(carboxyphenyl)-1,2,4-triazole Based Metal-Organic Frameworks: Impact
 of Metal Ion Substitution on Adsorption Performance.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6938
_journal_page_last               6948
_journal_paper_doi               10.1021/acs.inorgchem.6b00530
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C17 H11 Cu N3 O4'
_chemical_formula_sum            'C17 H11 Cu N3 O4'
_chemical_formula_weight         384.83
_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6446(16)
_cell_length_b                   16.6446(16)
_cell_length_c                   11.9628(12)
_cell_measurement_reflns_used    12634
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.09
_cell_volume                     3314.2(6)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE X-AREA'
_computing_molecular_graphics    'DIAMOND 3.2'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS 1'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18933
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.839
_diffrn_reflns_theta_min         2.096
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.9203
_exptl_absorpt_correction_T_min  0.8197
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1344
_reflns_number_total             1744
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00530_si_003.cif
_cod_data_source_block           compound_1Cu
_cod_original_cell_volume        3314.2(7)
_cod_database_code               4347733
_shelx_estimated_absorpt_t_min   0.839
_shelx_estimated_absorpt_t_max   0.918
_shelxl_version_number           2013-3
_shelx_res_checksum              11686
_shelx_hkl_checksum              71708