Exploiting Framework Flexibility of a Metal-Organic Framework for Selective Adsorption of Styrene over Ethylbenzene.
Mukherjee, Soumya; Joarder, Biplab; Desai, Aamod V.; Manna, Biplab; Krishna, Rajamani; Ghosh, Sujit K.; Inorganic chemistry 54 (2015) 4403–4408; doi:10.1021/acs.inorgchem.5b00206

data_4343237
_publ_section_title
;
 Exploiting Framework Flexibility of a Metal-Organic Framework for
 Selective Adsorption of Styrene over Ethylbenzene.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4403
_journal_page_last               4408
_journal_paper_doi               10.1021/acs.inorgchem.5b00206
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C102 H98 N2 O21 Zn4'
_chemical_formula_sum            'C102 H98 N2 O21 Zn4'
_chemical_formula_weight         1949.11
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 98.614(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9745(10)
_cell_length_b                   32.827(3)
_cell_length_c                   25.847(2)
_cell_measurement_temperature    100(2)
_cell_volume                     10045.5(15)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            181405
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.080
_diffrn_reflns_theta_min         1.010
_exptl_absorpt_coefficient_mu    1.011
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       'Rod shaped'
_exptl_crystal_F_000             3952
_refine_diff_density_max         1.497
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         24239
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1701
_refine_ls_R_factor_gt           0.1094
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1917P)^2^+9.6274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3114
_refine_ls_wR_factor_ref         0.3426
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12947
_reflns_number_total             24239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00206_si_003.cif
_cod_data_source_block           Compound1ST
_cod_original_cell_volume        10045.6(15)
_cod_database_code               4343237
_shelxl_version_number           2014-3
_shelx_res_checksum              88449
_shelx_hkl_checksum              74264