One-dimensional zigzag chains of Cs-: the structures and properties of Li+ (cryptand[2.1.1])Cs- and Cs+ (cryptand[2.2.2])Cs-.
Ichimura, Andrew S.; Huang, Rui H.; Xie, Qingshan; Morganelli, Philip; Burns, Amy; Dye, James L.; The journal of physical chemistry. B 110 (2006) 12293–12301; doi:10.1021/jp061200l

data_1505745
_publ_section_title
;
 One-dimensional zigzag chains of Cs-: the structures and properties of
 Li+ (cryptand[2.1.1])Cs- and Cs+ (cryptand[2.2.2])Cs-.
;
_journal_issue                   25
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              12293
_journal_page_last               12301
_journal_paper_doi               10.1021/jp061200l
_journal_volume                  110
_journal_year                    2006
_chemical_formula_sum            'C14 H28 Cs Li N2 O4'
_chemical_formula_weight         428.23
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 75.34(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.748(15)
_cell_length_b                   13.434(8)
_cell_length_c                   8.212(12)
_cell_measurement_temperature    173(2)
_cell_volume                     2535(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.2611
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1893
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.472
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.764
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.028
_refine_ls_goodness_of_fit_obs   1.131
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.1677
_refine_ls_R_factor_obs          0.1194
_refine_ls_shift/esd_max         -0.027
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2344P)^2^+5.6055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3558
_refine_ls_wR_factor_obs         0.3003
_reflns_number_observed          1026
_reflns_number_total             1752
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jp061200lsi20060224_024501.cif
_cod_data_source_block           LiC211Cs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2344P)^2^+5.6055P] 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^)+(0.2344P)^2^+5.6055P] 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        2534.6(43)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               1505745