Two pseudopolymorphs of LiCl trimers with semicubane structures
Wioleta Domanska-Babul; Katarzyna Baranowska; Jerzy Pikies; Acta Crystallographica Section C 64 (2008) m20–m22; doi:10.1107/S0108270107058763

data_2016386
_publ_section_title
;
 Two pseudopolymorphs of LiCl trimers with semicubane structures
;
_journal_coeditor_code           GZ3103
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m20
_journal_page_last               m22
_journal_paper_doi               10.1107/S0108270107058763
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Li3 Cl3 (C6 H15 O P)4]'
_chemical_formula_moiety         'C24 H60 Cl3 Li3 O4 P4'
_chemical_formula_sum            'C24 H60 Cl3 Li3 O4 P4'
_chemical_formula_weight         663.77
_chemical_name_systematic
;
trichlorido(\m~3~-triethylphosphine
oxide-\k^3^O:O:O)tris(\m~2~-triethylphosphine oxide-\k^2^O:O)trilithium(I)
;
_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
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.564(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0507(4)
_cell_length_b                   12.1447(3)
_cell_length_c                   25.8698(7)
_cell_measurement_reflns_used    25086
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.3722
_cell_measurement_theta_min      2.2175
_cell_volume                     3774.10(19)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kuma KM4 CCD \k geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction KM4 CCD'
_diffrn_measurement_method       '\w scans, 0.6 deg width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0112
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19943
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0547P)^2^+1.7432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                6073
_reflns_number_total             6648
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3103.cif
_cod_data_source_block           II
_cod_original_cell_volume        3774.09(19)
_cod_database_code               2016386
_cod_database_fobs_code          2016386