μ-Oxalato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^-bis[diaqua(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')zinc] bis[2-(1<i>H</i>-benzotriazol-1-yl)acetate] hexahydrate
Zeng, Ling; Wang, Qinglin; Acta Crystallographica Section E 68 (2012) m196–; doi:10.1107/S1600536812001778

data_2233421
_publ_section_title
;
 \m-Oxalato-\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^-bis[diaqua(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')zinc]
 bis[2-(1<i>H</i>-benzotriazol-1-yl)acetate] hexahydrate
;
_journal_coeditor_code           CV5232
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m196
_journal_paper_doi               10.1107/S1600536812001778
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Zn2 (C2 O4) (C10 H8 N2 )2 (H2 O)4] (C8 H6 N3 O2)2, 6H2 O'
_chemical_formula_moiety
'C22 H24 N4 O8 Zn2 2+, 2(C8 H6 N3 O2 -), 6(H2 O)'
_chemical_formula_sum            'C38 H48 N10 O18 Zn2'
_chemical_formula_weight         1063.60
_chemical_name_systematic
;
\m-Oxalato-\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^-
bis[diaqua(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')zinc]
bis[2-(1<i>H</i>-benzotriazol-1-yl)acetate] hexahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.233(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.791(2)
_cell_length_b                   18.218(2)
_cell_length_c                   7.7461(9)
_cell_measurement_reflns_used    721
_cell_measurement_temperature    295
_cell_measurement_theta_max      16.94
_cell_measurement_theta_min      2.43
_cell_volume                     2367.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_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      295
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0921
_diffrn_reflns_av_sigmaI/netI    0.1097
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12364
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  0.8357
_exptl_absorpt_correction_T_min  0.7946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0272P)^2^+0.0437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                2281
_reflns_number_total             4193
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5232.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233421
_cod_database_fobs_code          2233421