Aqua(dimethylglyoxime-κ^2^<i>N</i>,<i>N</i>')(3,5-dinitro-2-oxidobenzoato-κ^2^<i>O</i>,<i>O</i>')nickel(II)
Liu, Yin-Qiu; Acta Crystallographica Section E 63 (2007) m3002–m3002; doi:10.1107/S1600536807056681

data_2216416
_publ_section_title
Aqua(dimethylglyoxime-\k^2^<i>N</i>,<i>N</i>')(3,5-dinitro-2-oxidobenzoato-\k^2^<i>O</i>,<i>O</i>')nickel(II)
_journal_coeditor_code           DN2265
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3002
_journal_page_last               m3002
_journal_paper_doi               10.1107/S1600536807056681
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C7 H2 N2 O7) (C4 H8 N2 O2) (H2 O)]'
_chemical_formula_moiety         'C11 H12 N4 Ni O10'
_chemical_formula_sum            'C11 H12 N4 Ni O10'
_chemical_formula_weight         418.94
_chemical_name_systematic
;
Aqua(dimethylglyoxime-\k^2^N,N')(3,5-dinitro-2-oxidobenzoato-
\k^2^O,O')nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.014(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.476(2)
_cell_length_b                   7.0786(14)
_cell_length_c                   17.929(4)
_cell_measurement_reflns_used    7541
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2520
_cell_measurement_theta_min      0.9412
_cell_volume                     1542.7(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9276
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856.0
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.222
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+0.2949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                2426
_reflns_number_total             2824
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2265.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      P2(1)/c
_cod_original_formula_sum        'C11 H12 N4 Ni O10 '
_cod_database_code               2216416
_cod_database_fobs_code          2216416