Solid-state structural transformation doubly triggered by reaction temperature and time in 3D metal-organic frameworks: great enhancement of stability and gas adsorption
Shen, Ping; He, Wen-Wen; Du, Dong-Ying; Jiang, Hai-Long; Li, Shun-Li; Lang, Zhong-Ling; Su, Zhong-Min; Fu, Qiang; Lan, Ya-Qian; Chemical Science 5 (2014) 1368–; doi:10.1039/c3sc52666f

data_1513864
_publ_section_title
;
 Solid-state structural transformation doubly triggered by reaction
 temperature and time in 3D metal-organic frameworks: great enhancement of
 stability and gas adsorption
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1368
_journal_paper_doi               10.1039/c3sc52666f
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C49.5 H36 N0 O19 Zn4'
_chemical_formula_weight         1196.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            12
_cell_length_a                   26.669(3)
_cell_length_b                   26.669(3)
_cell_length_c                   86.622(4)
_cell_measurement_temperature    293(2)
_cell_volume                     53355(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1222
_diffrn_reflns_av_sigmaI/netI    0.1243
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       102
_diffrn_reflns_limit_l_min       -91
_diffrn_reflns_number            86379
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7260
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.026
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.700
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         10440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.700
_refine_ls_R_factor_all          0.1675
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                3636
_reflns_number_total             10440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc52666f.txt
_cod_data_source_block           mm
_cod_original_formula_sum        'C49.50 H36 N0 O19 Zn4'
_cod_database_code               1513864