A linear trinuclear Co^II^–Co^II^–Co^II^ complex with μ-acetate bridges: di-μ-acetato-bis[μ-<i>N,N</i>'-bis(salicylidene)-1,4-butanediaminato]tricobalt(II)
You, Zhong-Lu; Zhu, Hai-Liang; Liu, Wei-Sheng; Acta Crystallographica Section E 60 (2004) m1900–m1902; doi:10.1107/S1600536804029605

data_2204735
_publ_section_title
;A linear trinuclear Co^II^--Co^II^--Co^II^ complex with \m-acetate bridges:
 di-\m-acetato-bis[\m-<i>N,N</i>'-bis(salicylidene)-1,4-butanediaminato]tricobalt(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1900
_journal_page_last               m1902
_journal_paper_doi               10.1107/S1600536804029605
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co3 (C18 H18 N2 O2)2 (C2 H3 O2)2]'
_chemical_formula_moiety         'C40 H42 Co3 N4 O8'
_chemical_formula_sum            'C40 H42 Co3 N4 O8'
_chemical_formula_weight         883.57
_chemical_name_systematic
;
di-\m-acetato-1:2\k^2^O:O';2:3\k^2^O:O'-bis{2,2'-[1,4-
butanediylbis(nitrilomethylidyne)]diphenolato}-
1:2\k^6^O,N,N,O':O,O';2,3\k^6^O,O':O,N,N,O'-tricobalt(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.314(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.193(9)
_cell_length_b                   16.726(17)
_cell_length_c                   12.729(13)
_cell_measurement_reflns_used    2101
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.739
_cell_measurement_theta_min      2.537
_cell_volume                     1949(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1372
_diffrn_reflns_av_sigmaI/netI    0.1193
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9778
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.694
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0695
_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^)+(0.0878P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                1992
_reflns_number_total             3360
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6297.cif
_cod_data_source_block           I
_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204735
_cod_database_fobs_code          2204735