Lithium Tetraphenylborate.2thf.2H~2~O
Schödel, H.; Vaupel, T.; Bock, H.; Acta Crystallographica Section C 52 (1996) 637–640; doi:10.1107/S0108270195012522

data_2004600
_publ_section_title
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 Lithium Tetraphenylborate.2thf.2H~2~O
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              637
_journal_page_last               640
_journal_paper_doi               10.1107/S0108270195012522
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Li (C4 H8 O1)2 (H2 O1)2] (C24 H20 B)'
_chemical_formula_moiety         'C24 H20 B1,Li (C4 H8 O1)2,2H2 O1'
_chemical_formula_sum            'C32 H40 B Li O4'
_chemical_formula_weight         506.39
_chemical_name_systematic
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Lithiumtetrapenylborate-Dihydrate-Bis(tetrahydrofuran)
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_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.252(3)
_cell_length_b                   16.565(3)
_cell_length_c                   10.422(2)
_cell_measurement_reflns_used    96
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      10
_cell_volume                     2978.4(9)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        DIF4
_computing_molecular_graphics    'SHELXTL/PC XP'
_computing_publication_material  'SHELXL93 CIFTAB'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      200.0(10)
_diffrn_measurement_device
'Siemens-Stoe AED2 four-circle diffractometer'
_diffrn_measurement_method       '\w-\q scan'
_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  0.0054
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3648
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.306
_refine_ls_extinction_coef       0.0029(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.102
_refine_ls_goodness_of_fit_obs   1.202
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_restrained_S_obs      1.202
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_obs          0.0495
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0705P)^2^+0.6761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1607
_refine_ls_wR_factor_obs         0.1392
_reflns_number_observed          2300
_reflns_number_total             3555
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1138.cif
_cod_data_source_block           bock83
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0705P)^2^+0.6761P] 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^)+(0.0705P)^2^+0.6761P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2004600