Aqua[bis(salicylidene)ethylenediaminato](isobutyl)cobalt(III)
Chen, H.; Han, D.; Yan, H.; Tang, W.; Yang, Y.; Yang, W.; Acta Crystallographica Section C 52 (1996) 2204–2206; doi:10.1107/S0108270196009134

data_2005368
_publ_section_title
;
 Aqua[bis(salicylidene)ethylenediaminato](isobutyl)cobalt(III)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2204
_journal_page_last               2206
_journal_paper_doi               10.1107/S0108270196009134
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C20 H25 Co N2 O3'
_chemical_formula_weight         400.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 101.7(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.378(2)
_cell_length_b                   7.124(1)
_cell_length_c                   11.585(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     920(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1855
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       Oblong
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.24
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     315
_refine_ls_number_reflns         1461
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.15
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          1461
_reflns_number_total             1673
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hu1052.cif
_cod_data_source_block           hu1052a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        919(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C20 H25 Co1 N2 O3'
_cod_database_code               2005368