(μ-Acetato){μ-1,3-bis[2-(2-oxidobenzylideneamino)ethyl]-2-(2-oxidophenyl)-1,3-imidazolidine}dizinc(II) ethanol disolvate dihydrate
Lu, Xiao-Ping; Zhu, Miao-Li; Lu, Li-Ping; Acta Crystallographica Section E 65 (2009) m729–m730; doi:10.1107/S1600536809020716

data_2222310
_publ_section_title
;(\m-Acetato){\m-1,3-bis[2-(2-oxidobenzylideneamino)ethyl]-2-(2-oxidophenyl)-1,3-imidazolidine}dizinc(II)
 ethanol disolvate dihydrate
;
_journal_coeditor_code           HB2964
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m729
_journal_page_last               m730
_journal_paper_doi               10.1107/S1600536809020716
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Zn2 (C27 H27 N4 O3) (C2 H3 O2)], 2C H6 O, 2H2 O'
_chemical_formula_moiety         ' C29 H30 N4 O5 Zn2, 2(C2 H6 O), 2(H2 O)'
_chemical_formula_sum            'C33 H46 N4 O9 Zn2'
_chemical_formula_weight         773.48
_chemical_name_systematic
;
(\m-Acetato){\m-1,3-bis[2-(2-oxidobenzylideneamino)ethyl]-2-(2-oxidophenyl)-
1,3-imidazolidine}dizinc(II) ethanol disolvate dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.972(6)
_cell_angle_beta                 93.944(5)
_cell_angle_gamma                110.833(5)
_cell_formula_units_Z            2
_cell_length_a                   10.140(3)
_cell_length_b                   11.540(4)
_cell_length_c                   16.066(5)
_cell_measurement_reflns_used    4728
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.15
_cell_volume                     1749.4(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 26.46
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'SMART 1K CCD'
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8975
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.598
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5943
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0929P)^2^+0.4983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                4785
_reflns_number_total             5943
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2964.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2222310
_cod_database_fobs_code          2222310