Synthesis and structure of mono-, bi- and trimetallic amine-bis(phenolate) cobalt(II) complexes.
Das, Uttam K.; Bobak, Julia; Fowler, Candace; Hann, Sarah E.; Petten, Chad F.; Dawe, Louise N.; Decken, Andreas; Kerton, Francesca M.; Kozak, Christopher M.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 5462–5477; doi:10.1039/c002843f

data_7025694
_publ_section_title
;
 Synthesis and structure of mono-, bi- and trimetallic
 amine-bis(phenolate) cobalt(II) complexes.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5462
_journal_page_last               5477
_journal_paper_doi               10.1039/c002843f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'[(C34 H54 N2 O2) (H2 O) Co][(C34 H54 N2 O2) (C H4 O) Co](C H4 O)3'
_chemical_formula_sum            'C72 H126 Co2 N4 O9'
_chemical_formula_weight         1309.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.005(9)
_cell_angle_beta                 102.272(6)
_cell_angle_gamma                95.489(11)
_cell_formula_units_Z            2
_cell_length_a                   12.764(6)
_cell_length_b                   13.592(6)
_cell_length_c                   22.443(10)
_cell_measurement_reflns_used    14505
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.9599
_cell_measurement_theta_min      2.0678
_cell_volume                     3756(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Rigaku SHINE'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33698
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.9716
_exptl_absorpt_correction_T_min  0.9430
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(T. Higashi, 2000)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.498
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         14811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.1031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1601P)^2^+6.0386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2781
_refine_ls_wR_factor_ref         0.3009
_reflns_number_gt                11848
_reflns_number_total             14811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002843f.txt
_cod_data_source_block           1CH3OH/H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7025694