[<i>N</i>,<i>N</i>'-(1,1,2,2-Tetramethylethylene)bis(3,5-di-<i>tert</i>-butylsalicylideneiminato)]cobalt(II)
Lyon, David K.; Miller, Brian E.; Miller, Warren K.; Tyler, David R.; Weakley, Timothy J. R.; Acta Crystallographica Section C 54 (1998) 20–22; doi:10.1107/S010827019701264X

data_2006929
_publ_section_title
'[<i>N</i>,<i>N</i>'-(1,1,2,2-Tetramethylethylene)bis(3,5-di-<i>tert</i>-butylsalicylideneiminato)]cobalt(II)'
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              20
_journal_page_last               22
_journal_paper_doi               10.1107/S010827019701264X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Co (C36 H54 N2 O2)]'
_chemical_formula_moiety         'C36 H54 Co N2 O2'
_chemical_formula_sum            'C36 H54 Co N2 O2'
_chemical_formula_weight         605.77
_chemical_name_common            Cobalt(3,5-di-t-butylsaltmen)
_chemical_name_systematic
;
Bis[N,N,N',N'-tetramethyl-1,2-diaminoethane-1,2-bis(3,5-di-t-butyl-
salicylideneiminato)]cobalt(II)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1567(5)
_cell_length_b                   25.439(2)
_cell_length_c                   11.7631(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      31.2
_cell_measurement_theta_min      29.8
_cell_volume                     3338.5(3)
_computing_cell_refinement       CAD4-PC
_computing_data_collection       'CAD4-PC (Enraf-Nonius, 1993)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) in TEXSAN'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3323
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        -0.60
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   'azimuthal scans'
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       '2.4(5) \\times 10^-7^'
_refine_ls_extinction_method
' I~o~(corr) = I~o~[1 + 2gI~c~] (Stout & Jensen, 1968)'
_refine_ls_goodness_of_fit_obs   2.33
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2378
_refine_ls_R_factor_obs          .040
_refine_ls_shift/su_max          0.014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I)+(0.02I)^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         .045
_reflns_number_observed          2378
_reflns_number_total             3323
_reflns_observed_criterion       I>1.5\s(I)
_cod_data_source_file            fr1070.cif
_cod_data_source_block           C36H54CoN2O2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 23 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3338.5(8)
_cod_original_sg_symbol_H-M      'P n m a    '
_cod_database_code               2006929
_cod_database_fobs_code          2006929