Bis(1<i>H</i>-imidazole-κ<i>N</i>^3^)[(2-oxidobenzylideneamino)methanesulfonato-κ^2^<i>N</i>,<i>O</i>]zinc(II)
Kun-Huan He; Jia-Ming Li; Yi-Min Jiang; Acta Crystallographica Section E 63 (2007) m2992–m2993; doi:10.1107/S1600536807056097

data_2216623
_publ_section_title
Bis(1<i>H</i>-imidazole-\k<i>N</i>^3^)[(2-oxidobenzylideneamino)methanesulfonato-\k^2^<i>N</i>,<i>O</i>]zinc(II)
_journal_coeditor_code           LH2539
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2992
_journal_page_last               m2993
_journal_paper_doi               10.1107/S1600536807056097
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C9 H4 N O4 S) (C3 H4 N2)2]'
_chemical_formula_moiety         'C14 H15 N5 O4 S Zn'
_chemical_formula_sum            'C14 H15 N5 O4 S Zn'
_chemical_formula_weight         414.74
_chemical_name_systematic
;
Bis(1H-imidazole-\kN^3^)[(2-oxidobenzylideneamino)methanesulfonato-\
\k~2~N,O]zinc(II)
;
_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                90.0100(10)
_cell_angle_beta                 107.4430(10)
_cell_angle_gamma                100.7980(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7931(10)
_cell_length_b                   9.7881(11)
_cell_length_c                   10.8602(12)
_cell_measurement_reflns_used    4316
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.48
_cell_volume                     874.36(17)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0114
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6254
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.553
_exptl_absorpt_correction_T_max  0.6891
_exptl_absorpt_correction_T_min  0.5349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0287P)^2^+0.3794P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                2897
_reflns_number_total             3151
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2539.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               2216623
_cod_database_fobs_code          2216623