Zn7O2(RCOO)10 Clusters and Nitro Aromatic Linkers in a Porous Metal-Organic Framework
Simon S. Iremonger; Ramanathan Vaidhyanathan; Roger K. Mah; George K. H. Shimizu; Inorganic Chemistry 52 (2013) 4124–4126; doi:10.1021/ic302127y

data_4334429
_publ_section_title
;
 Zn7O2(RCOO)10 Clusters and Nitro Aromatic Linkers in a Porous
 Metal-Organic Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4124
_journal_page_last               4126
_journal_paper_doi               10.1021/ic302127y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C12 H24 N6 O12 Zn2'
_chemical_formula_weight         575.11
_chemical_name_common            'Zinc nitroterephthalate'
_chemical_name_systematic        'Zinc nitroterephthalate'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 96.973(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.3609(8)
_cell_length_b                   18.2320(9)
_cell_length_c                   14.1621(7)
_cell_measurement_temperature    100(2)
_cell_volume                     4705.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23013
_diffrn_reflns_theta_full        63.96
_diffrn_reflns_theta_max         63.96
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    3.121
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       Cube-shaped
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.654
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                2621
_reflns_number_total             3768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302127y_si_002.cif
_cod_data_source_block           platon
_cod_database_code               4334429