Third-Generation Breathing Metal-Organic Framework with Selective, Stepwise, Reversible, and Hysteretic Adsorption Properties
Suresh Sanda; Srinivasulu Parshamoni; Sanjit Konar; Inorganic Chemistry 52 (2013) 12866–12868; doi:10.1021/ic402095u

data_4336742
_publ_section_title
;
 Third-Generation Breathing Metal-Organic Framework with Selective,
 Stepwise, Reversible, and Hysteretic Adsorption Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12866
_journal_page_last               12868
_journal_paper_doi               10.1021/ic402095u
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C15 H9 N2 O4 S2 Zn, 5(O)'
_chemical_formula_sum            'C15 H9 N2 O9 S2 Zn'
_chemical_formula_weight         490.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.538(10)
_cell_angle_beta                 107.026(9)
_cell_angle_gamma                104.393(9)
_cell_formula_units_Z            2
_cell_length_a                   9.042(2)
_cell_length_b                   10.886(3)
_cell_length_c                   11.504(3)
_cell_measurement_reflns_used    7398
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.79
_cell_measurement_theta_min      2.45
_cell_volume                     1040.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0072
_diffrn_reflns_av_sigmaI/netI    0.0076
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9502
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.807
_refine_diff_density_min         -1.467
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.430
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.430
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.029
_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          0.1491
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                4593
_reflns_number_total             4751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402095u_si_001.cif
_cod_data_source_block           compound_1
_cod_database_code               4336742