Characterization of a well resolved supramolecular ice-like (H2O)10 cluster in the solid state
Barbour, Leonard J.; Orr, G. William; Atwood, Jerry L.; Chemical Communications  (2000) 859–; doi:10.1039/b001862g

data_7110918
_publ_section_title
;
 Characterization of a well resolved supramolecular ice-like (H2O)10
 cluster in the solid state
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              859
_journal_paper_doi               10.1039/b001862g
_journal_year                    2000
_chemical_formula_sum            'C80 H104 Co2 N20 O36'
_chemical_formula_weight         2039.69
_chemical_name_common            Co-ISO
_space_group_IT_number           15
_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                 90.8860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.8855(11)
_cell_length_b                   19.6232(10)
_cell_length_c                   22.1697(11)
_cell_measurement_temperature    173(2)
_cell_volume                     9519.9(8)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29439
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.9164
_exptl_absorpt_correction_T_min  0.8783
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4264
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.816
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         10498
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1139P)^2^+16.4267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.2084
_reflns_number_gt                7050
_reflns_number_total             10498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001862gsup1.cif
_cod_data_source_block           d:\xray\current\coiso\coiso-~1\sad
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7110918