A Straight Forward Route for the Development of Metal-Organic Frameworks Functionalized with Aromatic -OH Groups: Synthesis, Characterization, and Gas (N2, Ar, H2, CO2, CH4, NH3) Sorption Properties
Ioannis Spanopoulos; Pantelis Xydias; Christos D. Malliakas; Pantelis N. Trikalitis; Inorganic Chemistry 52 (2013) 855–862; doi:10.1021/ic302010e

data_4333578
_publ_section_title
;
 A Straight Forward Route for the Development of Metal-Organic Frameworks
 Functionalized with Aromatic -OH Groups: Synthesis, Characterization, and
 Gas (N2, Ar, H2, CO2, CH4, NH3) Sorption Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              855
_journal_page_last               862
_journal_paper_doi               10.1021/ic302010e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C42 H24 N0 O15 Zn4'
_chemical_formula_weight         1030.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   17.1238(11)
_cell_length_b                   20.1150(13)
_cell_length_c                   27.1291(16)
_cell_measurement_reflns_used    32314
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      13.31
_cell_measurement_theta_min      1.26
_cell_volume                     9344.5(10)
_computing_data_collection       APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  diamond
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_wavelength     0.44280
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            146774
_diffrn_reflns_theta_full        13.31
_diffrn_reflns_theta_max         13.31
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.7437
_exptl_absorpt_correction_T_min  0.6608
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.732
_exptl_crystal_description       Cube
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.536
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0002(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5691
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1295P)^2^+21.0536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2051
_reflns_number_gt                4667
_reflns_number_total             5691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302010e_si_002_3.cif
_cod_data_source_block           3m
_cod_database_code               4333578