A series of metal‒organic frameworks based on a semi-rigid bifunctional ligand 5-[(1H-1,2,4-triazol-1-yl)methoxy] isophthalic acid and flexible N-donor bridging ligands
Yang, Yan; Yang, Jin; Du, Peng; Liu, Ying-Ying; Ma, Jian-Fang; CrystEngComm 16 (2014) 6380–; doi:10.1039/c3ce42625d

data_7216811
_publ_section_title
;
 A series of metal--organic frameworks based on a semi-rigid bifunctional
 ligand 5-[(1H-1,2,4-triazol-1-yl)methoxy] isophthalic acid and flexible
 N-donor bridging ligands
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              6380
_journal_paper_doi               10.1039/c3ce42625d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C32 H32 N10 Ni2 O12, 4H2O'
_chemical_formula_sum            'C32 H40 N10 Ni2 O16'
_chemical_formula_weight         938.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.226(4)
_cell_angle_beta                 91.585(4)
_cell_angle_gamma                113.366(5)
_cell_formula_units_Z            2
_cell_length_a                   9.2436(5)
_cell_length_b                   11.0384(5)
_cell_length_c                   22.7044(9)
_cell_measurement_reflns_used    5343
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1851
_cell_measurement_theta_min      3.0135
_cell_volume                     2124.51(19)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15201
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  0.7944
_exptl_absorpt_correction_T_min  0.7606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9124
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1013P)^2^+1.2355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                6630
_reflns_number_total             9124
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce42625d3.cif
_cod_data_source_block           Compound-4
_cod_original_cell_volume        2124.51(17)
_cod_database_code               7216811