Bis(acetato-κ<i>O</i>)bis(4,5-dimethylbenzene-1,2-diamine-κ<i>N</i>)zinc
Geiger, David K.; Acta Crystallographica Section E 68 (2012) m1040–; doi:10.1107/S160053681203036X

data_2235764
_publ_section_title
;
 Bis(acetato-\k<i>O</i>)bis(4,5-dimethylbenzene-1,2-diamine-\k<i>N</i>)zinc
;
_journal_coeditor_code           BV2208
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1040
_journal_paper_doi               10.1107/S160053681203036X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C2 H3 O2)2 (C8 H12 N2)2]'
_chemical_formula_moiety         'C20 H30 N4 O4 Zn'
_chemical_formula_sum            'C20 H30 N4 O4 Zn'
_chemical_formula_weight         455.85
_chemical_name_systematic
;
Bis(acetato-\k<i>O</i>)bis(4,5-dimethylbenzene-1,2-diamine-\k<i>N</i>)zinc
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.284(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.432(3)
_cell_length_b                   4.7414(6)
_cell_length_c                   25.740(4)
_cell_measurement_reflns_used    5876
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.66
_cell_volume                     2247.7(6)
_computing_cell_refinement       'SAINT (Bruker 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker 2009)'
_computing_molecular_graphics
'XSHELL (Bruker, 2004) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>a</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>a</i>)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11403
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.8064
_exptl_absorpt_correction_T_min  0.4666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>b</i>)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+4.1592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                1905
_reflns_number_total             1986
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bv2208.cif
_cod_data_source_block           I
_cod_original_cell_volume        2247.8(5)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235764
_cod_database_fobs_code          2235764