Unique chains of alternating octahedral and tetrahedral cobalt(ii) sites: crystal structures of the novel chloro-bridged complexes [Co4(μ-Cl)6Cl2(thf)4(MeOH)2]n and [{Co4(μ-Cl)6Cl2(thf)4(H2O)2}·2THF]n
Hierso, Jean-Cyrille; Bouwman, Elisabeth; Reedijk, Jan; Ellis, Dianne D.; Spek, Anthony L.; Chemical Communications  (2000) 1359–; doi:10.1039/b003213l

data_7110984
_publ_section_title
;
 Unique chains of alternating octahedral and tetrahedral cobalt(ii) sites:
 crystal structures of the novel chloro-bridged complexes
 [Co4(\m-Cl)6Cl2(thf)4(MeOH)2]n and
 [{Co4(\m-Cl)6Cl2(thf)4(H2O)2}&#x00B7;2THF]n
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1359
_journal_paper_doi               10.1039/b003213l
_journal_year                    2000
_chemical_formula_moiety         'C8 H18 Cl4 Co2 O3, C4 H8 O'
_chemical_formula_sum            'C12 H26 Cl4 Co2 O4'
_chemical_formula_weight         493.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                76.563(2)
_cell_angle_beta                 77.804(2)
_cell_angle_gamma                68.245(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6714(3)
_cell_length_b                   10.8418(3)
_cell_length_c                   11.8514(5)
_cell_measurement_temperature    150(2)
_cell_volume                     996.81(6)
_computing_cell_refinement       'DENZO 1.11.0'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'DENZO 1.11.0'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans with \k at 0\% and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10959
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    2.210
_exptl_absorpt_correction_T_max  0.77039
_exptl_absorpt_correction_T_min  0.71659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0181P)^2^+0.3456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                3674
_reflns_number_total             4520
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b003213lsup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               7110984