Solvent-Induced Single Crystal To Single Crystal Transformation and Complete Metal Exchange of a Pyrene-Based Metal‒Organic Framework
Zhao, Nian; Sun, Fuxing; He, Hongming; Jia, Jiangtao; Zhu, Guangshan; Crystal Growth & Design 14 (2014) 1738–; doi:10.1021/cg401887b

data_4510326
_publ_section_title
;
 Solvent-Induced Single Crystal To Single Crystal Transformation and
 Complete Metal Exchange of a Pyrene-Based Metal--Organic Framework
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1738
_journal_paper_doi               10.1021/cg401887b
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C26 H15 O11 S Zn2'
_chemical_formula_weight         666.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.333(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.078(5)
_cell_length_b                   16.012(6)
_cell_length_c                   23.804(9)
_cell_measurement_temperature    293(2)
_cell_volume                     4204(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0702
_diffrn_reflns_av_sigmaI/netI    0.1389
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25716
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.229
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         10241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.799
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0769
_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^)+(0.1309P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2297
_reflns_number_gt                3712
_reflns_number_total             10241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401887b_si_002.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4510326