Halogeno(triazolyl)zinc complexes as molecular building blocks for metal‒organic frameworks
Lincke, Jörg; Lässig, Daniel; Krautscheid, Harald; Acta Crystallographica Section C 65 (2009) m488–m490; doi:10.1107/S010827010904668X

data_2017423
_publ_section_title
;
 Halogeno(triazolyl)zinc complexes as molecular building blocks for
 metal--organic frameworks
;
_journal_coeditor_code           EG3026
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m488
_journal_page_last               m490
_journal_paper_doi               10.1107/S010827010904668X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn Cl2 (C11 H11 N3 O2)2], 2H2 O'
_chemical_formula_moiety         'C22 H22 Cl2 N6 O4 Zn, 2(H2 O)'
_chemical_formula_sum            'C22 H26 Cl2 N6 O6 Zn'
_chemical_formula_weight         606.76
_chemical_name_systematic
;
dichlorido[4-(3,5-dimethyl-4<i>H</i>-1,2,4-triazol-4-yl)benzoic
acid-\k<i>N</i>^1^]zinc(II) dihydrate
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.893(3)
_cell_length_b                   44.480(5)
_cell_length_c                   7.3582(10)
_cell_measurement_reflns_used    10095
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      1.83
_cell_volume                     5201.7(13)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2000)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2000)'
_computing_data_reduction        'X-AREA, X-RED (Stoe & Cie, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS-2T'
_diffrn_measurement_method       '\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  0.0234
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3974
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.21
_exptl_absorpt_correction_T_max  0.5832
_exptl_absorpt_correction_T_min  0.4171
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.306
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.009(10)
_refine_ls_extinction_coef       0.00178(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2189
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+3.2765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                2157
_reflns_number_total             2189
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3026.cif
_cod_data_source_block           I
_cod_original_cell_volume        5201.7(14)
_cod_database_code               2017423
_cod_database_fobs_code          2017423