Solid state supramolecular assemblies of charged supermolecules (Na[2.2.2]cryptate)+ and anionic carboranes with host cyclotriveratrylene
Hardie, Michaele J.; Raston, Colin L.; Chemical Communications  (2001) 905–; doi:10.1039/b009581h

data_7114845
_publ_section_title
;
 Solid state supramolecular assemblies of charged supermolecules
 (Na[2.2.2]cryptate)+ and anionic carboranes with host cyclotriveratrylene
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              905
_journal_paper_doi               10.1039/b009581h
_journal_year                    2001
_chemical_formula_sum            'C50 H89.5 B18 Co N2.5 Na O12'
_chemical_formula_weight         1194.24
_chemical_name_common
;
sodium[2.2.2]cryptand cyclotriveratrylene cobalticarborane acetonitrile 
clathrate
;
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.349(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5391(7)
_cell_length_b                   12.7151(3)
_cell_length_c                   29.6858(12)
_cell_measurement_temperature    123(1)
_cell_volume                     6237.6(4)
_computing_cell_refinement       DENZO
_computing_data_collection       DENZO
_computing_data_reduction        SCALEPACK
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.107
_diffrn_reflns_av_sigmaI/netI    0.1545
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            36186
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2524
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.205
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.37(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         19710
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.1270
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0933P)^2^+52.9098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2552
_refine_ls_wR_factor_ref         0.2787
_reflns_number_gt                14425
_reflns_number_total             19710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009581h.txt
_cod_data_source_block           clathrate_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7114845