Bis(acetato-κ<i>O</i>)[bis(2-pyridylmethyl)amine-κ^3^<i>N,N</i>',<i>N</i>'']zinc(II)‒acetic acid (1/2)
R. Seth Baker; Richard E. Norman; Acta Crystallographica Section E 60 (2004) m1761–m1763; doi:10.1107/S1600536804027618

data_2204681
_publ_section_title
;Bis(acetato-\k<i>O</i>)[bis(2-pyridylmethyl)amine-\k^3^<i>N,N</i>',<i>N</i>'']zinc(II)--acetic
 acid (1/2)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1761
_journal_page_last               m1763
_journal_paper_doi               10.1107/S1600536804027618
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn (C2 H3 O2)2 (C12 H13 N3)], 2C2 H4 O2'
_chemical_formula_moiety         'C16 H19 N3 O4 Zn, 2C2 H4 O2'
_chemical_formula_structural     '[Zn (C2 H3 O2)2 (C12 H13 N3)], 2C2 H4 O2'
_chemical_formula_sum            'C20 H27 N3 O8 Zn'
_chemical_formula_weight         502.83
_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'
_cell_angle_alpha                90
_cell_angle_beta                 93.80(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.703(2)
_cell_length_b                   13.791(3)
_cell_length_c                   19.623(4)
_cell_measurement_reflns_used    3432
_cell_measurement_temperature    102
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.5
_cell_volume                     2350.0(9)
_computing_cell_refinement       'DENZO and SCALEPACK'
_computing_data_collection       'COLLECT (Nonius 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Version 1.96.2; Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'TEXSAN for Windows'
_computing_publication_material  'TEXSAN for Windows'
_computing_structure_refinement
'TEXSAN for Windows (Molecular Structure Corporation, 1997-1999)'
_computing_structure_solution    'SIR92 (Altomare, et. al. 1993)'
_diffrn_ambient_temperature      102
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device
'KappaCCD (with Oxford Cryosystems Cryostream coller)'
_diffrn_measurement_method       '\w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.01970
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6634
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(HKL SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1048.00
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.37
_refine_diff_density_max         1.36
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.9898
_refine_ls_goodness_of_fit_ref   1.0129
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.000277
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.004225|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1717
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                2597
_reflns_number_total             3572
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            fl6131.cif
_cod_data_source_block           I
_cod_original_cell_volume        2350.0(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2204681
_cod_database_fobs_code          2204681