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_4508474
_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         'C17 H13 N3 O9 Zn2, 0.44(H2 O)'
_chemical_formula_sum            'C17 H13.88 N3 O9.44 Zn2'
_chemical_formula_weight         541.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.093(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2107(15)
_cell_length_b                   12.1800(16)
_cell_length_c                   14.2834(12)
_cell_measurement_reflns_used    1794
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      11.497
_cell_measurement_theta_min      1.013
_cell_volume                     2387.0(5)
_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    1.086
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1090
_pd_block_diffractogram_id       Ia_II_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        23.000
_pd_meas_2theta_range_min        1.000
_pd_meas_number_of_points        11001
_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        23.000
_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        0.0536
_pd_proc_ls_prof_wR_expected     0.0453
_pd_proc_ls_prof_wR_factor       0.0684
_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         0.62
_refine_diff_density_min         -0.48
_refine_diff_density_rms         0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.5122
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    8
_refine_ls_number_parameters     323
_refine_ls_number_restraints     271
_refine_ls_R_I_factor            0.1011
_refine_ls_shift/su_max          0.003
_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           ia
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4508474