Hydrothermal Synthesis and Structural Characterization of Novel Zn-Triazole-Benzenedicarboxylate Frameworks
Hyunsoo Park; David M. Moureau; John B. Parise; Chem. Mater. 18 (2006) 525–531; doi:10.1021/cm051829l

data_4000678
_publ_section_title
;
 Hydrothermal Synthesis and Structural Characterization of Novel
 Zn-Triazole-Benzenedicarboxylate Frameworks
;
_journal_issue                   2
_journal_name_full               'Chem. Mater.'
_journal_page_first              525
_journal_page_last               531
_journal_paper_doi               10.1021/cm051829l
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'C14 H11 N9 O6 Zn2'
_chemical_formula_weight         532.10
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.18(3)
_cell_angle_beta                 105.46(3)
_cell_angle_gamma                93.90(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7970(16)
_cell_length_b                   10.047(2)
_cell_length_c                   13.577(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      17.68
_cell_measurement_theta_min      1.15
_cell_volume                     947.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Endeavor 1.1'
_computing_publication_material  'SHEXL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2000)'
_computing_structure_solution    'SHELXS (Sheldrick, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SMART 6000 CCD detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48595
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13576
_diffrn_reflns_theta_full        17.68
_diffrn_reflns_theta_max         17.68
_diffrn_reflns_theta_min         1.15
_diffrn_source                   synchrotron
_diffrn_source_type              'APS 15-ID beam line'
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            coluorless
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             540
_exptl_crystal_recrystallization_method hydrothermal
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.353
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0290P)^2^+4.2388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                3720
_reflns_number_total             3870
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4000678