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_7107926
_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         'C8.50 H6.75 N7.50 O3.55 Zn1.33'
_chemical_formula_sum            'C8.5 H6.75 N7.5 O3.55 Zn1.33'
_chemical_formula_weight         357.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_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                90.00
_cell_formula_units_Z            48
_cell_length_a                   29.044(6)
_cell_length_b                   29.044(6)
_cell_length_c                   29.044(6)
_cell_measurement_reflns_used    8637
_cell_measurement_temperature    173
_cell_measurement_theta_max      69.5
_cell_measurement_theta_min      41.0
_cell_volume                     24500(9)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b6 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b6 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b6 (Rigaku, 2011)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 11.6279
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Rigaku PILATUS conversion
;
_diffrn_measurement_method       'profile data from \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0082
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            99240
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    2.33
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             9016.00
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.273
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.355
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2174
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      3.352
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.1343
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3664
_refine_ls_wR_factor_ref         0.3671
_reflns_number_gt                2108
_reflns_number_total             2174
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc32927a.txt
_cod_data_source_block           RHO
_cod_original_formula_sum        'C8.50 H6.75 N7.50 O3.55 Zn1.33'
_cod_database_code               7107926