Crystal structure of {bis[bis(N-salicylidene-κO-β-alaninato-κN:κO')-cobaltate(III)]-trans-µ-[tetraaquacobalt(III)- κ2O,O'] ethanolate- ethanol- water (1:0.5:3.5), [(Co(H2O)4)(Co(C10H9NO3)2)2][C2H5O] · 0.5C2H5OH · 3.5H2O
Ján Vanco; Jaromír Marek; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 197–; doi:

data_8102249
_publ_contact_author
;
  J\'an Van\<co
;
_publ_section_title
;
 Crystal structure of
 {bis[bis(N-salicylidene-\kO-\b-alaninato-\kN:\kO')-cobaltate(III)]-trans-&#x00B5;-[tetraaquacobalt(III)-
 \k2O,O'] ethanolate- ethanol- water (1:0.5:3.5),
 [(Co(H2O)4)(Co(C10H9NO3)2)2][C2H5O] &#x00B7; 0.5C2H5OH &#x00B7; 3.5H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              197
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety
'(C40 H44 Co3 N4 O16), 1.5(C2 H5.33 O), 3.5 (H2 O) '
_chemical_formula_sum            'C43 H52.5 Co3 N4 O21'
_chemical_formula_weight         1138.18
_chemical_name_systematic
; 
{[Bis(N-salicylidene-\kO-\b-alaninato-\kN:\kO')cobaltate(III)]
-trans-\m-tetraaquacobalt(II)-\k^2^O,O'} 
ethanol-water solvate (1.5/3.5) 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 102.43(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.207(2)
_cell_length_b                   9.5043(5)
_cell_length_c                   13.5949(9)
_cell_measurement_reflns_used    3428
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.598
_cell_measurement_theta_min      2.8445
_cell_volume                     4694.8(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction)'
_computing_molecular_graphics    'ORTEP-III (Johnson & Burnett, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3611
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Kuma KM4 + CCD'
_diffrn_measurement_method       'rotation method, \w--scan'
_diffrn_radiation_monochromator  'Enhance (Oxford Diffraction)'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12339
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2350
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4105
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0400P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                3486
_reflns_number_total             4105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2206.cff
_cod_data_source_block           jm
_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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:
'_publ_contact_autor' tag replaced with
'_publ_contact_author'.

'_atom_site_symetry_multiplicity' tag
replaced with '_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C43 H52.50 Co3 N4 O21'
_cod_database_code               8102249