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_4333577
_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            'C48 H22 O15 Zn4'
_chemical_formula_weight         1100.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_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            6
_cell_length_a                   30.367(4)
_cell_length_b                   30.367(4)
_cell_length_c                   30.367(4)
_cell_measurement_reflns_used    1170
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      20.50
_cell_measurement_theta_min      1.93
_cell_volume                     28003(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.748
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.1630
_diffrn_reflns_av_sigmaI/netI    0.3532
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            33434
_diffrn_reflns_theta_full        16.00
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.2354
_exptl_absorpt_correction_T_min  0.0698
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.391
_exptl_crystal_description       cube
_exptl_crystal_F_000             3300
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         4642
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      18.632
_refine_ls_R_factor_all          0.3371
_refine_ls_R_factor_gt           0.1522
_refine_ls_shift/su_max          0.006
_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^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2976
_refine_ls_wR_factor_ref         0.3617
_reflns_number_gt                972
_reflns_number_total             4642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302010e_si_002_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        28004(6)
_cod_database_code               4333577