Solvothermal Synthesis and Structural Characterization of New Zn−Triazole−Sulfoisophthalate Frameworks
Park, Hyunsoo; Krigsfeld, Gabriel; Parise, John B.; Crystal Growth & Design 7 (2007) 736–; doi:10.1021/cg060741x

data_4504053
_publ_section_title
;
 Solvothermal Synthesis and Structural Characterization of New
 Zn&#x2212;Triazole&#x2212;Sulfoisophthalate Frameworks
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              736
_journal_paper_doi               10.1021/cg060741x
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C48 H52 N16 Na2 O32.8 S4 Zn5'
_chemical_formula_weight         1878.75
_chemical_name_common            'Zinc Sodium Triazole Sulfoisophthalate'
_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                89.83(3)
_cell_angle_beta                 75.01(3)
_cell_angle_gamma                73.33(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7012(19)
_cell_length_b                   12.442(3)
_cell_length_c                   17.218(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.66
_cell_measurement_theta_min      2.00
_cell_volume                     1917.5(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.49594
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22116
_diffrn_reflns_theta_full        19.66
_diffrn_reflns_theta_max         19.66
_diffrn_reflns_theta_min         2.00
_diffrn_source                   synchrotron
_diffrn_source_type              'APS 15-ID-C'
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.631
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+2.6180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                7865
_reflns_number_total             8186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060741xsi20061021_025917.cif
_cod_data_source_block           structure2
_cod_original_cell_volume        1917.5(7)
_cod_database_code               4504053