Aqua(dimethylglyoxime-κ^2^<i>N</i>,<i>N</i>')(3,5-dinitro-2-oxidobenzoato-κ^2^<i>O</i>^1^,<i>O</i>^2^)copper(II)
Liu, Yin-Qiu; Wen, He-Rui; Acta Crystallographica Section E 63 (2007) m2928–; doi:10.1107/S1600536807054244

data_2216528
_publ_section_title
Aqua(dimethylglyoxime-\k^2^<i>N</i>,<i>N</i>')(3,5-dinitro-2-oxidobenzoato-\k^2^<i>O</i>^1^,<i>O</i>^2^)copper(II)
_journal_coeditor_code           HG2336
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2928
_journal_paper_doi               10.1107/S1600536807054244
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C7 H2 N2 O7) (C4 H8 N2 O2) (H2 O)]'
_chemical_formula_moiety         'C11 H12 Cu N4 O10'
_chemical_formula_sum            'C11 H12 Cu N4 O10'
_chemical_formula_weight         423.80
_chemical_name_systematic
;
Aqua(dimethylglyoxime-\k^2^N,N')(3,5-dinitro-2-oxidobenzoato-
\k^2^O^1^,O^2^)copper(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           SHELXL97
_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    7646
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2795
_cell_measurement_theta_min      0.9497
_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    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_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'
_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    1.482
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860.0
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2824
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.7936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                2426
_reflns_number_total             2824
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2336.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216528
_cod_database_fobs_code          2216528