New pentanuclear mixed valence Co(ii)???Co(iii) complexes of ???short??? salen homologuesElectronic supplementary information (ESI) available: Table S1 (selected interatomic distances and angles for H2salNO2ben, [Co5(??3-OH)2(salNO2ben)4]I??CH3CO and [Co5(??3-OH)2(salClben)4]I??2DMF??CH2Cl2) and the expression for the magnetic susceptibility. See http://www.rsc.org/suppdata/dt/b2/b206221f/
Chiari, Brunetto; Cinti, Antonio; Crispu, Ornella; Demartin, Francesco; Pasini, Alessandro; Piovesana, Olivo; Journal of the Chemical Society, Dalton Transactions  (2002) 4672–; doi:10.1039/b206221f

data_7011972
_publ_section_title
;
 New pentanuclear mixed valence Co(ii)???Co(iii) complexes of
 ???short??? salen homologuesElectronic supplementary information (ESI)
 available: Table S1 (selected interatomic distances and angles for
 H2salNO2ben, [Co5(??3-OH)2(salNO2ben)4]I??CH3CO and
 [Co5(??3-OH)2(salClben)4]I??2DMF??CH2Cl2) and the expression for the
 magnetic susceptibility. See
 http://www.rsc.org/suppdata/dt/b2/b206221f/
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4672
_journal_paper_doi               10.1039/b206221f
_journal_year                    2002
_chemical_formula_moiety         '[Co5(OH)2(salNO2ben)4]I.2(CH3)2CO'
_chemical_formula_sum            'C90 H74 Co5 I N12 O20'
_chemical_formula_weight         2065.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 99.880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7710(10)
_cell_length_b                   25.007(2)
_cell_length_c                   23.185(2)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      3.0
_cell_volume                     9008.2(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART CCD DIFFRACTOMETER'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12972
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4184
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.469
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1167
_refine_ls_number_reflns         12972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.264
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+1.6600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                9829
_reflns_number_total             12972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206221f.txt
_cod_data_source_block           '[Co5(OH)2(salNO2ben)4]I.2(CH3)2CO'
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-08-09
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7011972