Bromido(12-crown-4)lithium
Morawitz, Thorsten; Lerner, Hans-Wolfram; Bolte, Michael; Acta Crystallographica Section E 63 (2007) m1923–m1923; doi:10.1107/S1600536807023562

data_2214015
_publ_section_title
;
 Bromido(12-crown-4)lithium
;
_journal_coeditor_code           AT2293
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1923
_journal_page_last               m1923
_journal_paper_doi               10.1107/S1600536807023562
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Li Br (C8 H16 O4)]'
_chemical_formula_moiety         'C8 H16 Br Li O4'
_chemical_formula_sum            'C8 H16 Br Li O4'
_chemical_formula_weight         263.06
_chemical_name_systematic
;
bromido(1,4,7,10-tetraoxacyclododecane-\k^4^<i>O</i>)lithium(I)
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4895(10)
_cell_length_b                   8.4895(10)
_cell_length_c                   7.7355(9)
_cell_measurement_reflns_used    2066
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      3.6
_cell_volume                     557.51(11)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDSII two-circle'
_diffrn_measurement_method       \w
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2624
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_min         3.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.671
_exptl_absorpt_correction_T_max  0.5741
_exptl_absorpt_correction_T_min  0.4157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.833
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.289
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0565P)^2^+4.7442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                316
_reflns_number_total             330
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2293.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 4/nmm'
_cod_database_code               2214015
_cod_database_fobs_code          2214015