Synthesis and Structural Characterization of a Series of Novel Zn(II)-based MOFs with Pyridine-2,5-dicarboxylate Linkers
Isaeva, Vera I.; Belyaeva, Elena V.; Fitch, Andrew N.; Chernyshev, Vladimir V.; Klyamkin, Semen N.; Kustov, Leonid M.; Crystal Growth & Design 13 (2013) 5305–; doi:10.1021/cg401106z

data_4508476
_publ_section_title
;
 Synthesis and Structural Characterization of a Series of Novel
 Zn(II)-based MOFs with Pyridine-2,5-dicarboxylate Linkers
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5305
_journal_paper_doi               10.1021/cg401106z
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C28 H32 N4 O26 Zn4'
_chemical_formula_sum            'C28 H32 N4 O26 Zn4'
_chemical_formula_weight         1102.06
_chemical_name_common
;
tetrakis(\m~2~-Isocinchomeronate-N,O,O')-deca-aqua-tetra-zinc(ii)
;
_chemical_name_systematic
; 
tetrakis(\m~2~-Pyridine-2,5-dicarboxylato-N,O,O')-deca-aqua-tetra-zinc(ii) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.230(19)
_cell_angle_beta                 90.255(11)
_cell_angle_gamma                107.323(17)
_cell_formula_units_Z            1
_cell_length_a                   11.4637(12)
_cell_length_b                   11.8882(14)
_cell_length_c                   7.1062(18)
_cell_measurement_reflns_used    2305
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.995
_cell_measurement_theta_min      1.046
_cell_volume                     893.0(3)
_computing_cell_refinement       'LSPAID (Visser et al., 1986)'
_computing_data_collection       'local program'
_computing_data_reduction        'MRIA (Zlokazov et al., 1992)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-97 and MRIA'
_computing_structure_refinement  MRIA
_computing_structure_solution    MRIA
_diffrn_ambient_temperature      298(2)
_diffrn_detector_type            'scintillation counter'
_diffrn_measurement_device_type  'ESRF powder diffractometer'
_diffrn_radiation_monochromator  'Si 111 double crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.399810(13)
_diffrn_source                   'ID31 bending magnet at ESRF'
_diffrn_source_type              'synchrotron radiation'
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             556
_pd_block_diffractogram_id       I_III_pattern
_pd_char_colour                  colorless
_pd_char_particle_morphology     'no specific habit'
_pd_instr_location
; 
ID31 beam line, ESRF, Grenoble, France
;
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        26.000
_pd_meas_2theta_range_min        1.000
_pd_meas_number_of_points        12501
_pd_meas_scan_method             cont
_pd_prep_pressure                101
_pd_prep_temperature             298(2)
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        26.000
_pd_proc_2theta_range_min        1.000
_pd_proc_ls_background_function  'Chebyshev polynomial up to the 5th order'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'split-type pseudo-Voigt (Toraya, 1986)'
_pd_proc_ls_prof_R_factor        0.0694
_pd_proc_ls_prof_wR_expected     0.0637
_pd_proc_ls_prof_wR_factor       0.0895
_pd_proc_wavelength              0.399810(13)
_pd_spec_mounting
; 
Specimen was sealed in a 1.0 mm diameter borosilicate glass capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              15
_pd_spec_size_equat              1.0
_pd_spec_size_thick              1.0
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.28
_refine_diff_density_rms         0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.4053
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    12
_refine_ls_number_parameters     350
_refine_ls_number_restraints     225
_refine_ls_R_I_factor            0.1157
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cg401106z_si_002.cif
_cod_data_source_block           iii
_cod_database_code               4508476