Aquabis(dimethylyglyoximato-κ^2^<i>N</i>,<i>N</i>')nitrocobalt(III) monohydrate
Rubin-Preminger, Janice M.; Englert, Ulli; Acta Crystallographica Section E 62 (2006) m2659–m2660; doi:10.1107/S1600536806037226

data_2210691
_publ_section_title
;
 Aquabis(dimethylyglyoximato-\k^2^<i>N</i>,<i>N</i>')nitrocobalt(III)
 monohydrate
;
_journal_coeditor_code           KP2048
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2659
_journal_page_last               m2660
_journal_paper_doi               10.1107/S1600536806037226
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C4 H7 N2 O2)2 (N O2) (H2 O)], H2 O'
_chemical_formula_moiety         'C8 H16 Co N5 O7, H2 O'
_chemical_formula_sum            'C8 H18 Co N5 O8'
_chemical_formula_weight         371.20
_chemical_name_systematic
;
Aquabis(dimethylyglyoximato-\k^2^N,N')nitrocobalt (III) monohydrate
;
_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                 125.521(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0846(12)
_cell_length_b                   17.213(2)
_cell_length_c                   13.1945(15)
_cell_measurement_reflns_used    452
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.81
_cell_measurement_theta_min      2.79
_cell_volume                     1494.4(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \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  0.1345
_diffrn_reflns_av_sigmaI/netI    0.1506
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10278
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         .638
_refine_diff_density_min         -.505
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1659
_refine_ls_R_factor_gt           0.0872
_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^)+(0.06P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1727
_reflns_number_gt                1594
_reflns_number_total             2908
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2048.cif
_cod_data_source_block           I
_cod_original_cell_volume        1494.5(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210691
_cod_database_fobs_code          2210691