A two-dimensional honeycomb coordination network based on fused triacontanuclear heterometallic {Co12Mn18} wheels
Jiang Liu; Mei Qu; Rodolphe Clerac; Xian Ming Zhang; Chem.Commun. 51 (2015) 7356–; doi:10.1039/C5cc01199J

data_7117019
_publ_section_title
;
 A two-dimensional honeycomb coordination network based on fused
 triacontanuclear heterometallic {Co12Mn18} wheels
;
_journal_name_full               Chem.Commun.
_journal_page_first              7356
_journal_paper_doi               10.1039/C5cc01199J
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         '0.5(C72 H48 Co6 Mn6 N34 Na2 O38)'
_chemical_formula_sum            'C36 H24 Co3 Mn3 N17 Na O19'
_chemical_formula_weight         1363.30
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_primary     direct
_audit_creation_date             2008-05-24
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_audit_update_record
;
2014-07-15 deposited with the CCDC.
2015-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   17.3430(7)
_cell_length_b                   17.3430(7)
_cell_length_c                   31.6652(19)
_cell_measurement_temperature    298.15
_cell_volume                     8248.2(7)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_measured_fraction_theta_full 0.997221
_diffrn_measured_fraction_theta_max 0.997221
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            6778
_diffrn_reflns_theta_full        24.997639
_diffrn_reflns_theta_max         29.03
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_T_max  0.8635
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            reddish
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_density_diffrn    1.6466
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             4082.5777
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.722895
_refine_diff_density_min         -1.695741
_refine_diff_density_rms         0.184087
_refine_ls_d_res_high            0.840940
_refine_ls_d_res_low             6.700301
_refine_ls_goodness_of_fit_ref   1.017447
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3230
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.014395
_refine_ls_R_factor_all          0.119331
_refine_ls_R_factor_gt           0.086468
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1529P)^2^+86.4949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.267820
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              -37
_reflns_number_gt                2172
_reflns_number_total             3230
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5cc01199j2.cif
_cod_data_source_block           a
_cod_database_code               7117019