A dimeric zinc(II) complex: bis[μ-1,2-bis(1,2,4-triazol-4-yl)ethane-κ^2^<i>N</i>^1^:<i>N</i>^1'^]bis[dinitritozinc(II)]
Zhang, Rongxian; Chen, Qiuyun; Gao, Jing; Wu, Xiangyang; Acta Crystallographica Section E 66 (2010) m1208–; doi:10.1107/S1600536810034203

data_2227279
_publ_section_title
;
 A dimeric zinc(II) complex:
 bis[\m-1,2-bis(1,2,4-triazol-4-yl)ethane-\k^2^<i>N</i>^1^:<i>N</i>^1'^]bis[dinitritozinc(II)]
;
_journal_coeditor_code           BV2153
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1208
_journal_paper_doi               10.1107/S1600536810034203
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn2 (N O2)4 (C6 H8 N6)2]'
_chemical_formula_moiety         'C12 H16 N16 O8 Zn2'
_chemical_formula_sum            'C12 H16 N16 O8 Zn2'
_chemical_formula_weight         643.15
_chemical_name_systematic
;
bis[\m-1,2-bis(1,2,4-triazol-4-yl)ethane-
\k^2^<i>N</i>^1^:<i>N</i>^1'^]bis[dinitritozinc(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.125(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.491(4)
_cell_length_b                   6.7087(13)
_cell_length_c                   17.289(4)
_cell_measurement_reflns_used    4261
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.1979
_cell_volume                     2358.3(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10892
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.110
_exptl_absorpt_correction_T_max  0.6776
_exptl_absorpt_correction_T_min  0.3641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.610
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0627P)^2^+2.1848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                1945
_reflns_number_total             2144
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2153.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227279
_cod_database_fobs_code          2227279