A novel nanosized {Co16} metallamacrocycle incorporating four linear {Co4} subunits bridged by polytriazolate ligands
Wei-Quan Lin; Ji-Dong Leng; Ming-Liang Tong; Chem.Commun. 48 (2012) 4477–4479; doi:10.1039/c2cc31141k

data_7107618
_publ_section_title
;
 A novel nanosized {Co16} metallamacrocycle incorporating four linear
 {Co4} subunits bridged by polytriazolate ligands
;
_journal_issue                   37
_journal_name_full               Chem.Commun.
_journal_page_first              4477
_journal_page_last               4479
_journal_paper_doi               10.1039/c2cc31141k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C204 H202 Co16 N76 O39'
_chemical_formula_weight         5285.30
_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                 94.949(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.769(5)
_cell_length_b                   25.300(3)
_cell_length_c                   29.931(4)
_cell_measurement_temperature    150(2)
_cell_volume                     29249(6)
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_collection       'SMART, 1998.'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0929
_diffrn_reflns_av_sigmaI/netI    0.2075
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            61271
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.8553
_exptl_absorpt_correction_T_min  0.7905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10808
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         1.382
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.774
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1430
_refine_ls_number_reflns         28248
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      0.774
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.0706
_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^)+(0.0868P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                10298
_reflns_number_total             28248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31141k.txt
_cod_data_source_block           2
_cod_original_cell_volume        29250(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7107618