{Tris[<i>N</i>-(salicylidene)-2-aminoethyl]amine}cobalt(III) acetonitrile hemihydrate
Elerman, Yalcin; Kabak, Mehmet; Svoboda, Ingrid; Geselle, Marcus; Acta Crystallographica Section C 50 (1994) 1694–1696; doi:10.1107/S0108270194005871

data_2010212
_publ_section_title
;
 {Tris[<i>N</i>-(salicylidene)-2-aminoethyl]amine}cobalt(III)
 acetonitrile hemihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1694
_journal_page_last               1696
_journal_paper_doi               10.1107/S0108270194005871
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C29 H31 Co N5 O3.5'
_chemical_formula_weight         564.53
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.627(3)
_cell_length_b                   16.619(6)
_cell_length_c                   23.942(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      15.02
_cell_measurement_theta_min      2.25
_cell_volume                     5422(2)
_computing_cell_refinement       'Enraf-Nonuis SDP-Plus'
_computing_data_collection       'Enraf-Nonius SDP-Plus (Frenz, 1985)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988)'
_computing_molecular_graphics    'PLUTON93 (Spek, 1993)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      301(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7086
_diffrn_reflns_theta_max         22.97
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       prism
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.115
_refine_ls_goodness_of_fit_obs   1.181
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         3757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_restrained_S_obs      1.181
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_obs          0.0510
_refine_ls_shift/esd_max         -0.43
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^) + (0.0880P)^2^ + 2.6556P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1603
_refine_ls_wR_factor_obs         0.1316
_reflns_number_observed          2489
_reflns_number_total             3762
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1118.cif
_cod_data_source_block           el16
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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        5422.(3)
_cod_original_formula_sum        'C29 H31 Co1 N5 O3.5'
_cod_database_code               2010212