Paddle Wheel Based Triazolyl Isophthalate MOFs: Impact of Linker Modification on Crystal Structure and Gas Sorption Properties.
Kobalz, Merten; Lincke, Jörg; Kobalz, Karolin; Erhart, Oliver; Bergmann, Jens; Lässig, Daniel; Lange, Marcus; Möllmer, Jens; Gläser, Roger; Staudt, Reiner; Krautscheid, Harald; Inorganic chemistry 55 (2016) 3030–3039; doi:10.1021/acs.inorgchem.5b02921

data_4347230
_publ_section_title
;
 Paddle Wheel Based Triazolyl Isophthalate MOFs: Impact of Linker
 Modification on Crystal Structure and Gas Sorption Properties.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3030
_journal_page_last               3039
_journal_paper_doi               10.1021/acs.inorgchem.5b02921
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C20 H10 Cu2 N6 O8'
_chemical_formula_sum            'C20 H10 Cu2 N6 O8'
_chemical_formula_weight         589.42
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.304(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.968(2)
_cell_length_b                   12.2031(14)
_cell_length_c                   14.366(2)
_cell_measurement_reflns_used    6583
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.25
_cell_volume                     1803.3(5)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7127
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.8880
_exptl_absorpt_correction_T_min  0.5813
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0790P)^2^P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                1880
_reflns_number_total             2772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02921_si_002.cif
_cod_data_source_block           compound_1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347230