Single-crystal X-ray diffraction and Raman spectroscopy studies of isobaric N2 adsorption in SOD-type metal-organic zeolites
Jie-Peng Zhang; Ai-Xin Zhu; Xiao-Ming Chen; Chem.Commun. 48 (2012) 11395–; doi:10.1039/c2cc35544b

data_7108591
_publ_section_title
;
 Single-crystal X-ray diffraction and Raman spectroscopy studies of
 isobaric N2 adsorption in SOD-type metal-organic zeolites
;
_journal_name_full               Chem.Commun.
_journal_page_first              11395
_journal_paper_doi               10.1039/c2cc35544b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C8 H10 N4.4 Zn'
_chemical_formula_weight         233.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           217
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   17.039(3)
_cell_length_b                   17.039(3)
_cell_length_c                   17.039(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4946.9(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9551
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.7580
_exptl_absorpt_correction_T_min  0.7482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1426
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0441P)^2^+0.0951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                817
_reflns_number_total             933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35544b.txt
_cod_data_source_block           MAF-4_293K
_cod_original_cell_volume        4946.6(13)
_cod_original_sg_symbol_H-M      I-43m
_cod_original_formula_sum        'C8 H10 N4.40 Zn'
_cod_database_code               7108591