Structure and magnetic property of a mixed-valence nonanuclear cobalt compound with a square-pyramidal CoII5 core
Jia, Zhong-Quan; Sun, Xiao-Jun; Hu, Li-Li; Tao, Jun; Huang, Rong-Bin; Zheng, Lan-Sun; Dalton Transactions  (2009) 6364–6367; doi:10.1039/b903733k

data_7001800
_publ_section_title
;
 Structure and magnetic property of a mixed-valence nonanuclear cobalt
 compound with a square-pyramidal CoII5 core
;
_journal_issue                   32
_journal_name_full               'Dalton Transactions'
_journal_page_first              6364
_journal_page_last               6367
_journal_paper_doi               10.1039/b903733k
_journal_year                    2009
_chemical_formula_sum            'C92 H116 Cl2 Co9 N8 O28'
_chemical_formula_weight         2383.20
_chemical_name_systematic
;
?
;
_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                 109.339(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.6238(16)
_cell_length_b                   9.4814(4)
_cell_length_c                   33.395(2)
_cell_measurement_reflns_used    7147
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.4972
_cell_volume                     9746.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  '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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20988
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4900
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         9324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0672
_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^)+(0.0185P)^2^+109.4782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                7147
_reflns_number_total             9324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903733k.txt
_cod_data_source_block           1
_cod_original_cell_volume        9746.8(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7001800