<i>trans</i>-Aquabis(glyoximato-κ^2^<i>N</i>,<i>N</i>')nitrocobalt(III)
Rubin-Preminger, Janice M.; Englert, Ulli; Acta Crystallographica Section E 62 (2006) m2972–m2973; doi:10.1107/S1600536806042152

data_2211189
_publ_section_title
;
 <i>trans</i>-Aquabis(glyoximato-\k^2^<i>N</i>,<i>N</i>')nitrocobalt(III)
;
_journal_coeditor_code           SG2064
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2972
_journal_page_last               m2973
_journal_paper_doi               10.1107/S1600536806042152
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C2 H3 N2 O2)2 (N O2) (H2 O)]'
_chemical_formula_moiety         'C4 H8 Co N5 O7'
_chemical_formula_sum            'C4 H8 Co N5 O7'
_chemical_formula_weight         297.08
_chemical_name_systematic
;
trans-Aquabis(glyoximato-\k^2^N,N')nitrocobalt(III)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4127(18)
_cell_length_b                   11.366(2)
_cell_length_c                   9.859(2)
_cell_measurement_reflns_used    859
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      3.65
_cell_volume                     942.7(3)
_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  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11831
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.861
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         .704
_refine_diff_density_min         -.551
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0380
_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^+P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                1067
_reflns_number_total             1168
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2064.cif
_cod_data_source_block           I
_cod_database_code               2211189
_cod_database_fobs_code          2211189