Dichlorido(dimethylglyoximato-κ^2^<i>N</i>,<i>N</i>')(dimethylglyoxime-κ^2^<i>N</i>,<i>N</i>')cobalt(III)
P. Ramesh; A. SubbiahPandi; P. Jothi; C. Revathi; A. Dayalan; Acta Crystallographica Section E 64 (2008) m300–m301; doi:10.1107/S1600536807068407

data_2217444
_publ_section_title
Dichlorido(dimethylglyoximato-\k^2^<i>N</i>,<i>N</i>')(dimethylglyoxime-\k^2^<i>N</i>,<i>N</i>')cobalt(III)
_journal_coeditor_code           CI2517
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m300
_journal_page_last               m301
_journal_paper_doi               10.1107/S1600536807068407
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C4 H7 N2 O2) Cl2 (C4 H8 N2 O2)]'
_chemical_formula_moiety         'C8 H15 Cl2 Co N4 O4'
_chemical_formula_sum            'C8 H15 Cl2 Co N4 O4'
_chemical_formula_weight         361.07
_chemical_name_systematic
Dichlorido(dimethylglyoximato-\k^2^<i>N</i>,<i>N</i>')(dimethylglyoxime-\k^2^<i>N</i>,<i>N</i>')cobalt(III)
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 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                 102.0070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1901(2)
_cell_length_b                   8.1261(2)
_cell_length_c                   10.4463(3)
_cell_measurement_reflns_used    3586
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.24
_cell_measurement_theta_min      2.84
_cell_volume                     680.03(3)
_computing_cell_refinement       'APEX2 (Bruker--Nonius, 2004)'
_computing_data_collection       'APEX2 (Bruker--Nonius, 2004)'
_computing_data_reduction        'SAINT (Bruker--Nonius, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker--Nonius 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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10990
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         37.24
_diffrn_reflns_theta_min         2.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.669
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.286
_refine_ls_abs_structure_details 'Flack (1983), 2067 Friedel pairs'
_refine_ls_abs_structure_Flack   0.008(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         5284
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0235P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                4711
_reflns_number_total             5284
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2517.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      'P n'
_cod_database_code               2217444
_cod_database_fobs_code          2217444