(<i>N</i>-<i>tert</i>-Butylpyrazine-2-carboxamide-κ<i>N</i>^4^)chloridobis(dimethylglyoximato-κ^2^<i>N</i>,<i>N</i>')cobalt(III) hemihydrate
Martin, S.; Revathi, C.; Babu Varghese; Dayalan, A.; Acta Crystallographica Section E 63 (2007) m2670–m2670; doi:10.1107/S1600536807047903

data_2215756
_publ_section_title
;(<i>N</i>-<i>tert</i>-Butylpyrazine-2-carboxamide-\k<i>N</i>^4^)chloridobis(dimethylglyoximato-\k^2^<i>N</i>,<i>N</i>')cobalt(III)
 hemihydrate
;
_journal_coeditor_code           BG2106
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2670
_journal_page_last               m2670
_journal_paper_doi               10.1107/S1600536807047903
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Co (C4 H7 N2 O2)2 Cl (C9 H13 N3 O)], 0.5H2 O'
_chemical_formula_moiety         'C17 H27 Cl Co N7 O5, 0.5(H2 O)'
_chemical_formula_sum            'C17 H28 Cl Co N7 O5.5'
_chemical_formula_weight         521.84
_chemical_name_systematic
;
(N-<i>tert</i>-Butylpyrazine-2-carboxamide-
\kN^4^)chloridobis(dimethylglyoximato-\k^2^N,N')cobalt(III) hemihydrate
;
_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                 90.06(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.4320(2)
_cell_length_b                   15.8134(4)
_cell_length_c                   26.2781(6)
_cell_measurement_reflns_used    5042
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      2.2
_cell_volume                     4750.52(18)
_computing_cell_refinement       'APEX2 and SAINT (Bruker--Nonius, 2004)'
_computing_data_collection       'APEX2 (Bruker--Nonius, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker--Nonius, 2004)'
_computing_molecular_graphics    'ORTEP-32 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa-APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            92600
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.8439
_exptl_absorpt_correction_T_min  0.7785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.481
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8366
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+4.9702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                7136
_reflns_number_total             8366
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2106.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C17 H28 Cl Co N7 O5.50'
_cod_database_code               2215756
_cod_database_fobs_code          2215756