Tetraaquabis[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetato]zinc
Ashurov, Jamshid; Karimova, Gavhar; Mukhamedov, Nasir; Parpiev, Nusrat A.; Ibragimov, Bakhtijar; Acta Crystallographica Section E 67 (2011) m432–; doi:10.1107/S1600536811007999

data_2229761
_publ_section_title
;
 Tetraaquabis[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetato]zinc
;
_journal_coeditor_code           MW2002
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m432
_journal_paper_doi               10.1107/S1600536811007999
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C9 H6 N O4)2 (H2 O)4]'
_chemical_formula_moiety         'C18 H20 N2 O12 Zn'
_chemical_formula_sum            'C18 H20 N2 O12 Zn'
_chemical_formula_weight         521.73
_chemical_name_systematic
;
Tetraaquabis[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetato]zinc
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.80(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.144(3)
_cell_length_b                   5.3420(10)
_cell_length_c                   30.595(2)
_cell_measurement_reflns_used    4608
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.1937
_cell_measurement_theta_min      7.5892
_cell_volume                     1000.6(5)
_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    'XP (Bruker, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            5344
_diffrn_reflns_theta_full        66.72
_diffrn_reflns_theta_max         66.72
_diffrn_reflns_theta_min         5.80
_exptl_absorpt_coefficient_mu    2.382
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0732P)^2^+0.5645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                1168
_reflns_number_total             1745
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mw2002.cif
_cod_data_source_block           I
_cod_original_cell_volume        1000.6(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229761
_cod_database_fobs_code          2229761