Salt metathesis in three dimensional metal-organic frameworks (MOFs) with unprecedented hydrolytic regenerability
Tanay Kundu; Subash C. Sahoo; Subhadeep Saha; Rahul Banerjee; Chem.Commun. 49 (2013) 5262–; doi:10.1039/c3cc41842a

data_7109355
_publ_section_title
;
 Salt metathesis in three dimensional metal-organic frameworks (MOFs) with
 unprecedented hydrolytic regenerability
;
_journal_name_full               Chem.Commun.
_journal_page_first              5262
_journal_paper_doi               10.1039/c3cc41842a
_journal_volume                  49
_journal_year                    2013
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C9 H15 Cl N2 O2 Zn, 2H2(O)'
_chemical_formula_sum            'C9 H15 Cl N2 O4 Zn'
_chemical_formula_weight         316.07
_chemical_name_common            AlaZnCl
_chemical_name_systematic
;
?
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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            6
_cell_length_a                   17.4587(2)
_cell_length_b                   17.4587(2)
_cell_length_c                   10.24475(14)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.14
_cell_volume                     2704.31(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.944
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19898
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.513
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             948.0
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.369
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         4382
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0774P)^2^+1.9858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                4251
_reflns_number_total             4382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41842a.txt
_cod_data_source_block           AlaZnCl
_cod_original_sg_symbol_H-M      P61
_cod_database_code               7109355