Hexagonal wheel formation through the hydrogen-bonded assembly of cobalt Pacman complexes
James W. Leeland; Fraser J. White; Jason B. Love; Chem.Commun. 47 (2011) 4132–; doi:10.1039/c0cc04883f

data_7106180
_publ_section_title
;
 Hexagonal wheel formation through the hydrogen-bonded assembly of cobalt
 Pacman complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              4132
_journal_paper_doi               10.1039/c0cc04883f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C35 H43 Co N4 O7, 1.67(H2 O)'
_chemical_formula_sum            'C35 H46.33 Co N4 O8.67'
_chemical_formula_weight         720.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_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            18
_cell_length_a                   46.262(2)
_cell_length_b                   46.262(2)
_cell_length_c                   8.3856(3)
_cell_measurement_reflns_used    10057
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.2561
_cell_measurement_theta_min      1.9083
_cell_volume                     15542.2(11)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.971
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            26850
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         73.42
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    4.390
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6852
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.1064
_exptl_crystal_size_min          0.0710
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         6751
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0669
_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^)+(0.1142P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                5092
_reflns_number_total             6751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc04883f.txt
_cod_data_source_block           jl0031
_cod_original_cell_volume        15542.0(12)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7106180