Directed anisotropy in bis(acetato-κ^2^<i>O</i>,<i>O</i>')diaquazinc(II) at 110 and 250K
Lutz, Martin; Spek, Anthony L.; Acta Crystallographica Section C 65 (2009) m69–m74; doi:10.1107/S0108270108043242

data_2016972
_publ_section_title
;
 Directed anisotropy in
 bis(acetato-\k^2^<i>O</i>,<i>O</i>')diaquazinc(II) at 110 and 250K
;
_journal_coeditor_code           GZ3157
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m69
_journal_page_last               m74
_journal_paper_doi               10.1107/S0108270108043242
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C2 H3 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C4 H10 O6 Zn'
_chemical_formula_sum            'C4 H10 O6 Zn'
_chemical_formula_weight         219.49
_chemical_name_systematic
;
bis(acetato-\k^2^O,O')diaquazinc(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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.5900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2904(5)
_cell_length_b                   5.34245(11)
_cell_length_c                   10.9616(2)
_cell_measurement_reflns_used    3506
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.88
_cell_volume                     825.18(4)
_computing_cell_refinement       'PEAKREF (Schreurs, 2008)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'PIXEL15 (Xian <i>et al.</i>, 2006) and SADABS (Sheldrick, 2008a)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'manual editing of SHELXL97 (Sheldrick, 2008b) output'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution
'initial coordinates from Ishioka <i>et al.</i> (1997)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0095
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6929
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    2.960
_exptl_absorpt_correction_T_max  0.8642
_exptl_absorpt_correction_T_min  0.4049
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.4592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                888
_reflns_number_total             940
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3157.cif
_cod_data_source_block           Ib
_cod_original_cell_volume        825.17(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016972
_cod_database_fobs_code          2016972