Mixed-Valent Cobalt Spin Clusters: a Hexanuclear Complex and a One-Dimensional Coordination Polymer Comprised of Alternating Hepta- and Mononuclear Fragments
Alley, Kerwyn G.; Bircher, Roland; Waldmann, Oliver; Ochsenbein, Stefan T.; Güdel, Hans U.; Moubaraki, Boujemaa; Murray, Keith S.; Fernandez-Alonso, Felix; Abrahams, Brendan F.; Boskovic, Colette; Inorganic Chemistry 45 (2006) 8950–8957; doi:10.1021/ic060938e

data_4332848
_publ_section_title
;
 Mixed-Valent Cobalt Spin Clusters:&#x00A0; a Hexanuclear Complex and a
 One-Dimensional Coordination Polymer Comprised of Alternating Hepta- and
 Mononuclear Fragments
;
_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8950
_journal_page_last               8957
_journal_paper_doi               10.1021/ic060938e
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C94 H217 Co18 N12 O77.5'
_chemical_formula_weight         3816.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   21.414(3)
_cell_length_b                   21.414(3)
_cell_length_c                   30.512(7)
_cell_measurement_reflns_used    7062
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      24.61
_cell_measurement_theta_min      2.20
_cell_volume                     12117(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0688
_diffrn_reflns_av_sigmaI/netI    0.1146
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            75917
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS: Area-Detector Absorption Correction
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagon plate'
_exptl_crystal_F_000             5913
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.475
_refine_diff_density_min         -1.770
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.32(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1488
_refine_ls_number_reflns         36086
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0846
_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^)+(0.1005P)^2^+37.4627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2337
_reflns_number_gt                20951
_reflns_number_total             36086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060938esup1.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_original_cell_volume        12117(3)
_cod_original_sg_symbol_H-M      P31
_cod_original_formula_sum        'C94 H217 Co18 N12 O77.50'
_cod_database_code               4332848