Solvent-induced single-crystal to single-crystal transformation of a 2D coordination network to a 3D metal-organic framework greatly enhances porosity and hydrogen uptake
Wenbin Lin; Liang Wen; Peng Cheng; Chem.Commun. 48 (2012) 2846–; doi:10.1039/c2cc17298d

data_7107454
_publ_section_title
;
 Solvent-induced single-crystal to single-crystal transformation of a 2D
 coordination network to a 3D metal-organic framework greatly enhances
 porosity and hydrogen uptake
;
_journal_name_full               Chem.Commun.
_journal_page_first              2846
_journal_paper_doi               10.1039/c2cc17298d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C18.25 H15 N1.5 O4.5 Zn0.5'
_chemical_formula_weight         360.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           34
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_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            8
_cell_length_a                   14.3366(7)
_cell_length_b                   36.0309(18)
_cell_length_c                   7.0730(3)
_cell_measurement_temperature    296(2)
_cell_volume                     3653.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            14408
_diffrn_reflns_theta_full        50.37
_diffrn_reflns_theta_max         50.37
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  0.9751
_exptl_absorpt_correction_T_min  0.8094
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.037
_refine_diff_density_min         -0.027
_refine_diff_density_rms         0.006
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.96(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.784
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         3340
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.787
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.129
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.1490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                2722
_reflns_number_total             3340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17298d.txt
_cod_data_source_block           f
_cod_original_sg_symbol_H-M      Pnn2
_cod_original_formula_sum        'C18.25 H15 N1.50 O4.50 Zn0.50'
_cod_database_code               7107454