Bis[1,3-dihydroxy-2-hydroxymethyl-2-(5-nitro-2-oxidobenzylideneamino)propane-κ^3^<i>N</i>,<i>O</i>,<i>O</i>']zinc(II) trihydrate
Ali, Hapipah M.; Puvaneswary, Subramaniam; Wan Jefrey, Basirun; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m1532–m1532; doi:10.1107/S1600536807020521

data_2213362
_publ_section_title
;Bis[1,3-dihydroxy-2-hydroxymethyl-2-(5-nitro-2-oxidobenzylideneamino)propane-\k^3^<i>N</i>,<i>O</i>,<i>O</i>']zinc(II)
 trihydrate
;
_journal_coeditor_code           HB2383
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1532
_journal_page_last               m1532
_journal_paper_doi               10.1107/S1600536807020521
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C11 H13 N2 O6)2], 3H2 O'
_chemical_formula_moiety         'C22 H26 N4 O12 Zn, 3(H2 O)'
_chemical_formula_sum            'C22 H32 N4 O15 Zn'
_chemical_formula_weight         657.89
_chemical_name_systematic
;
Bis[1,3-dihydroxy-2-hydroxymethyl-2-(5-nitro-2-oxidobenzylideneamino)propane-
\k^3^<i>N</i>,<i>O</i>,<i>O</i>']zinc(II) trihydrate
;
_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                 100.2270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7231(2)
_cell_length_b                   11.7429(2)
_cell_length_c                   21.7538(3)
_cell_measurement_reflns_used    8727
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      34.6
_cell_measurement_theta_min      2.5
_cell_volume                     2695.72(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            55575
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'Faint yellow'
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6185
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_gt           0.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.04P)^2^+1.457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.066
_refine_ls_wR_factor_ref         0.069
_reflns_number_gt                5696
_reflns_number_total             6185
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2383.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213362
_cod_database_fobs_code          2213362