Microwave-assisted synthesis, crystal structure and properties of a disc-like heptanuclear Co(II) cluster and a heterometallic cubanic Co(II) cluster
Shu-Hua Zhang; You Song; Hong Liang; Ming-Hua Zeng; CrystEngComm 11 (2009) 865–872; doi:10.1039/b815675a

data_7200425
_publ_section_title
;
 Microwave-assisted synthesis, crystal structure and properties of a
 disc-like heptanuclear Co(II) cluster and a heterometallic cubanic
 Co(II) cluster
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              865
_journal_page_last               872
_journal_paper_doi               10.1039/b815675a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         '2(C36 H43 Co3 N6 Na O16 S3), (C2 H3 N)'
_chemical_formula_sum            'C74 H89 Co6 N13 Na2 O32 S6'
_chemical_formula_weight         2264.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                   17.1568(12)
_cell_length_b                   17.1568(12)
_cell_length_c                   27.247(3)
_cell_measurement_reflns_used    2606
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.37
_cell_volume                     6945.8(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10304
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2719
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0952P)^2^+44.0845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1732
_reflns_number_gt                1833
_reflns_number_total             2719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815675a.txt
_cod_data_source_block           co
_cod_original_cell_volume        6945.9(11)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7200425