Synthesis and Structural Determination of Four Novel Metal−Organic Frameworks in a Zn−3-Amino-1,2,4-Triazole System
Park, Hyunsoo; Krigsfeld, Gabriel; Teat, Simon J.; Parise, John B.; Crystal Growth & Design 7 (2007) 1343–; doi:10.1021/cg070295t

data_4504314
_publ_section_title
;
 Synthesis and Structural Determination of Four Novel Metal&#x2212;Organic
 Frameworks in a Zn&#x2212;3-Amino-1,2,4-Triazole System
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1343
_journal_paper_doi               10.1021/cg070295t
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C12 H30 N26 O13.98 Zn5'
_chemical_formula_weight         1089.51
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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            4
_cell_length_a                   15.0448(6)
_cell_length_b                   15.0448(6)
_cell_length_c                   15.0448(6)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      33.61
_cell_measurement_theta_min      2.56
_cell_volume                     3405.3(2)
_computing_cell_refinement       'Bruker SAINT 7.23a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT 7.23a'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2000)'
_computing_structure_solution    'SHELXS (Sheldrick, 2000)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Platinum 200 CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17032
_diffrn_reflns_theta_full        33.61
_diffrn_reflns_theta_max         33.61
_diffrn_reflns_theta_min         2.56
_diffrn_source                   synchrotron
_diffrn_source_type              'ALS beamline 11.3.1'
_exptl_absorpt_coefficient_mu    3.574
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0358P)^2^+7.9796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                1485
_reflns_number_total             1750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070295tsi20070327_011608.cif
_cod_data_source_block           structure3
_cod_database_code               4504314