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_7107925
_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         'C7 H6 N4 O2 Zn1'
_chemical_formula_sum            'C7 H6 N4 O2 Zn'
_chemical_formula_weight         243.5
_chemical_name_systematic
;
?
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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            8
_cell_length_a                   15.02(3)
_cell_length_b                   15.02(3)
_cell_length_c                   9.570(19)
_cell_measurement_reflns_used    3341
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      1.9
_cell_volume                     2159(7)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Rigaku Saturn70 (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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11116
_diffrn_reflns_theta_full        25.45
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    2.256
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.906
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.362
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.16(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         2016
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0748
_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^)+(0.1661P)^2^+8.6295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2174
_reflns_number_gt                1981
_reflns_number_total             2016
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc32927a.txt
_cod_data_source_block           structure3
_cod_original_formula_sum        'C7 H6 N4 O2 Zn1'
_cod_database_code               7107925