Crystalline Salts of Na-and K-(Alkalides) that Are Stable at Room Temperature
Jineun Kim; Andrew S. Ichimura; Rui H. Huang; Mikhail Redko; Richard C. Phillips; James E. Jackson; James L. Dye; Journal of the American Chemical Society 121 (1999) 10666–10667; doi:10.1021/ja992667v

data_4116600
_publ_section_title
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 Crystalline Salts of Na-and K-(Alkalides) that Are Stable at Room
 Temperature
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10666
_journal_page_last               10667
_journal_paper_doi               10.1021/ja992667v
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C26 H59 I K N8 O'
_chemical_formula_weight         665.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.815(4)
_cell_length_b                   16.942(3)
_cell_length_c                   23.136(5)
_cell_measurement_temperature    173(2)
_cell_volume                     6983(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39221
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.066
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             2808
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         8312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_obs          0.0521
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+11.7179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1271
_refine_ls_wR_factor_obs         0.1147
_reflns_number_observed          6188
_reflns_number_total             8312
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja992667v_2.cif
_cod_data_source_block           Kaza222I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+11.7179P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+11.7179P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6983.0(24)
_cod_database_code               4116600