(μ-1,4,7,10-Tetraoxacyclododecane)bis[(1,4,7,10-tetraoxacyclododecane)lithium] bis(perchlorate)
Guzei, Ilia A.; Spencer, Lara C.; Xiao, Lingyun; Burnette, Ronald R.; Acta Crystallographica Section E 66 (2010) m438–m439; doi:10.1107/S1600536810009542

data_2225693
_publ_section_title
;
 (\m-1,4,7,10-Tetraoxacyclododecane)bis[(1,4,7,10-tetraoxacyclododecane)lithium]
 bis(perchlorate)
;
_journal_coeditor_code           SI2246
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m438
_journal_page_last               m439
_journal_paper_doi               10.1107/S1600536810009542
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Li2 (C8 H16 O4)3] (Cl O4)2'
_chemical_formula_moiety         'C24 H48 Li2 O12 2-, 2(Cl O4 +)'
_chemical_formula_sum            'C24 H48 Cl2 Li2 O20'
_chemical_formula_weight         741.40
_chemical_name_systematic
;
(\m-1,4,7,10-Tetraoxacyclododecane)bis[(1,4,7,10-tetraoxacyclododecane)lithium]
bis(perchlorate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.962(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7395(7)
_cell_length_b                   14.1924(13)
_cell_length_c                   15.2801(14)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.65
_cell_volume                     1669.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL and DIAMOND (Brandenburg, 1999)'
_computing_publication_material
;
SHELXTL, <i>publCIF</i> (Westrip, 2010) and <i>modiCIFer</i> (Guzei,
2007)
;
_computing_structure_refinement  'SHELXTL and <i>FCF_filter</i> (Guzei, 2007)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker CCD-1000 area-detector'
_diffrn_measurement_method       '0.30\% \w and 0.4 \% \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13593
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.9466
_exptl_absorpt_correction_T_min  0.8971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+1.0270P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                3139
_reflns_number_total             3412
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2246.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225693
_cod_database_fobs_code          2225693