Mineralomimetic host‒guest chemistry: the encapsulation of [M+⊂[2.2.2]cryptate] (M = Na, K) by saddle shaped Ni(II) macrocycles
Michaele J. Hardie; Nino Malic; Colin L. Raston; J. Chem. Soc., Dalton Trans.  (2002) 295–296; doi:10.1039/b111197n

data_7011394
_publ_section_title
;
 Mineralomimetic host--guest chemistry: the encapsulation of
 [M+&#x2282;[2.2.2]cryptate] (M = Na, K) by saddle shaped Ni(II)
 macrocycles
;
_journal_issue                   3
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              295
_journal_page_last               296
_journal_paper_doi               10.1039/b111197n
_journal_year                    2002
_chemical_formula_sum            'C85 H114 B11 K N14 Ni3 O6'
_chemical_formula_weight         1762.04
_chemical_name_common
{potassium[2.2.2]cryptate}{carborane}tris{Ni(TMTAA)}
_chemical_name_systematic
; 
{potassium 4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane}
{carbadodecaborane(12)} tris-{5,7,12,14-tetramethyldibenzo[b,i]-1,4,8,11,
tetraazacyclotetrdecinenickel(II)}
;
_space_group_IT_number           161
_symmetry_cell_setting           'trigonal (hexagonal)'
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.0689(2)
_cell_length_b                   18.0689(2)
_cell_length_c                   46.1059(3)
_cell_measurement_temperature    123(2)
_cell_volume                     13036.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_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  0.047
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            35176
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5568
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.397(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6885
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                5589
_reflns_number_total             6885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111197n.txt
_cod_data_source_block           compound1
_cod_original_cell_volume        13036.2(4)
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               7011394