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_4510325
_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            'C24 H9 N0 O11 Zn2'
_chemical_formula_weight         604.09
_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                 106.765(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.314(4)
_cell_length_b                   14.986(6)
_cell_length_c                   27.116(9)
_cell_measurement_temperature    293(2)
_cell_volume                     4791(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22687
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.032
_exptl_crystal_density_diffrn    0.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1204
_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         0.661
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         8126
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0882P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                4773
_reflns_number_total             8126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401887b_si_003.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4510325