Structure of [di-<i>tert</i>-butyl(dimethoxy)salen]cobalt(II)
Hiller, W.; Nishinaga, A.; Tsutsui, T.; Rieker, A.; Acta Crystallographica Section C 49 (1993) 1357–1359; doi:10.1107/S010827019300109X

data_2001536
_publ_section_title
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 Structure of [di-<i>tert</i>-butyl(dimethoxy)salen]cobalt(II)
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1357
_journal_page_last               1359
_journal_paper_doi               10.1107/S010827019300109X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C26 H34 Co N2 O4'
_chemical_formula_weight         497.50
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV_Table_2.2B
_cell_angle_alpha                90.
_cell_angle_beta                 97.4370(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.1820(10)
_cell_length_b                   17.8160(10)
_cell_length_c                   12.1370(10)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    223
_cell_measurement_theta_max      29
_cell_measurement_theta_min      18
_cell_volume                     2397.6(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4464
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        no
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    61.464
_exptl_absorpt_correction_T_max  1.327
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   ' empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            Red-brown
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.322
_refine_ls_extinction_coef       1.0E-6
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   1.480
_refine_ls_hydrogen_treatment    'H-atom positions calculated'
_refine_ls_number_parameters     401
_refine_ls_number_reflns         3235
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.01
_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         0.043
_reflns_number_observed          3235
_reflns_number_total             4234
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sh1013.cif
_cod_data_source_block           sh1013_structure_1_of_1
_cod_depositor_comments
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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 
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_cod_original_cell_volume        2397.8(2)
_cod_original_formula_sum        'C26 H34 Co1 N2 O4'
_cod_database_code               2001536