Synthetic control of framework zinc purinate crystallisation and properties of a large pore, decorated, mixed-linker RHO-type ZIF
Jurgen Kahr; Alexandra M. Z. Slawin; John P. S. Mowat; David Fairen-Jimenez; Paul A. Wright; Chem.Commun. 48 (2012) 6690–; doi:10.1039/c2cc32927a

data_7107923
_publ_section_title
;
 Synthetic control of framework zinc purinate crystallisation and
 properties of a large pore, decorated, mixed-linker RHO-type ZIF
;
_journal_name_full               Chem.Commun.
_journal_page_first              6690
_journal_paper_doi               10.1039/c2cc32927a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C8 H5.5 N7 O2.25 Zn'
_chemical_formula_sum            'C8 H5.5 N7 O2.25 Zn'
_chemical_formula_weight         296.6
_chemical_name_systematic
;
?
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_name               'Juergen Kahr'
_audit_creation_date             2012-04-23
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            24
_cell_length_a                   26.884(10)
_cell_length_b                   26.884(10)
_cell_length_c                   18.121(10)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      46.4
_cell_measurement_theta_min      3.3
_cell_volume                     11342(9)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 22.2222
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Rigaku Saturn92 (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_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  0.3100
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            155295
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.933
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.053
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3828
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      2.067
_refine_ls_R_factor_all          0.2721
_refine_ls_R_factor_gt           0.2365
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5451
_refine_ls_wR_factor_ref         0.5589
_reflns_number_gt                3118
_reflns_number_total             3828
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc32927a.txt
_cod_data_source_block           GME
_cod_database_code               7107923