Bis(acetato-κ^2^<i>O</i>,<i>O</i>')(4,4'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')zinc
Harvey, Miguel A.; Suarez, Sebastian A.; Ibañez, Andres; Doctorovich, Fabio; Baggio, Ricardo; Acta Crystallographica Section E 68 (2012) m1377–m1378; doi:10.1107/S1600536812042699

data_2236089
_publ_section_title
;
 Bis(acetato-\k^2^<i>O</i>,<i>O</i>')(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')zinc
;
_journal_coeditor_code           BR2212
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1377
_journal_page_last               m1378
_journal_paper_doi               10.1107/S1600536812042699
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C2 H3 O2)2 (C12 H12 N2)]'
_chemical_formula_moiety         'C16 H18 N2 O4 Zn'
_chemical_formula_sum            'C16 H18 N2 O4 Zn'
_chemical_formula_weight         367.71
_chemical_name_systematic
;
Bis(acetato-\k^2^<i>O</i>,<i>O</i>')(4,4'-dimethyl-2,2'-bipyridine-
\k^2^<i>N</i>,<i>N</i>')zinc
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.4779(5)
_cell_length_b                   28.5700(15)
_cell_length_c                   8.0854(3)
_cell_measurement_reflns_used    1985
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.9305
_cell_measurement_theta_min      3.5856
_cell_volume                     3344.4(2)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL   (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Oxford Diffraction Gemini CCD S Ultra'
_diffrn_measurement_method       '\w scans, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3945
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.261
_refine_ls_abs_structure_details 'Flack (1983), 374 Friedel pairs'
_refine_ls_abs_structure_Flack   0.010(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1563
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+1.0250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                1481
_reflns_number_total             1563
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2212.cif
_cod_data_source_block           I
_cod_database_code               2236089
_cod_database_fobs_code          2236089