Two-Dimensional Charge-Separated Metal-Organic Framework for Hysteretic and Modulated Sorption
Sujuan Wang; Qiuli Yang; Jianyong Zhang; Xuepeng Zhang; Cunyuan Zhao; Long Jiang; Cheng-Yong Su; Inorganic Chemistry 52 (2013) 4198–4204; doi:10.1021/ic301781n

data_4334424
_publ_section_title
;
 Two-Dimensional Charge-Separated Metal-Organic Framework for Hysteretic
 and Modulated Sorption
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4198
_journal_page_last               4204
_journal_paper_doi               10.1021/ic301781n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C41 H31 N5 O13 Zn2'
_chemical_formula_weight         932.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 102.435(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.843(3)
_cell_length_b                   8.6601(4)
_cell_length_c                   17.4254(11)
_cell_measurement_reflns_used    2408
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.5655
_cell_measurement_theta_min      2.5945
_cell_volume                     3808.4(5)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5175
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         5.20
_exptl_absorpt_coefficient_mu    2.216
_exptl_absorpt_correction_T_max  0.9570
_exptl_absorpt_correction_T_min  0.3498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       plate
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         2726
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1390P)^2^+36.1374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2298
_reflns_number_gt                2315
_reflns_number_total             2726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301781n_si_002.cif
_cod_data_source_block           aa
_cod_database_code               4334424