<i>trans</i>-Bis(dimethylglyoximato-κ^2^<i>N</i>,<i>N</i>')(1-hexenyl)(pyridine-κ<i>N</i>)cobalt(III): a cobaloxime-substituted terminal alkene that rapidly isomerizes to a cobaloxime-substituted internal alkenyl complex
Pickin, Kerry A.; Day, Cynthia S.; Wright, Marcus W.; Welker, Mark E.; Acta Crystallographica Section C 59 (2003) m193–m195; doi:10.1107/S0108270103006899

data_2013367
_publ_section_title
;<i>trans</i>-Bis(dimethylglyoximato-\k^2^<i>N</i>,<i>N</i>')(1-hexenyl)(pyridine-\k<i>N</i>)cobalt(III):
 a cobaloxime-substituted terminal alkene that rapidly isomerizes to a
 cobaloxime-substituted internal alkenyl complex
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m193
_journal_page_last               m195
_journal_paper_doi               10.1107/S0108270103006899
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Co (C6 H11) (C4 H7 N2 O2)2 (C5 H5 N)]'
_chemical_formula_moiety         'C19 H30 Co N5 O4'
_chemical_formula_sum            'C19 H30 Co N5 O4'
_chemical_formula_weight         451.41
_chemical_name_systematic
;
 ?
;
_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           SHELXTL-PC
_cell_angle_alpha                90.00
_cell_angle_beta                 93.721(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.268(3)
_cell_length_b                   11.757(3)
_cell_length_c                   11.0253(19)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    228(2)
_cell_measurement_theta_max      12.03
_cell_measurement_theta_min      3.03
_cell_volume                     1069.5(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'Bruker SHELXTL-NT (Bruker, 2001)'
_computing_molecular_graphics    'Bruker SHELXTL-NT'
_computing_publication_material  'Bruker SHELXTL-NT'
_computing_structure_refinement  'Bruker SHELXTL-NT'
_computing_structure_solution    'Bruker SHELXTL-NT'
_diffrn_ambient_temperature      228(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3254
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.1869
_exptl_absorpt_correction_T_min  0.1513
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   'North et al, 1968'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.242
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         2971
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0420
_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^)+(0.065P)^2^+0.1117P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                2660
_reflns_number_total             2971
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1631.cif
_cod_data_source_block           III
_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_cell_volume        1069.5(4)
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2013367
_cod_database_fobs_code          2013367