[Li~2~(μ~3~-^<i>t^</i>Bu~2~ P)(μ~2~-^<i>t^</i>Bu~2~P)(thf)]~2~: a Redetermination
Rabe, G. W.; Riede, J.; Schier, A.; Acta Crystallographica Section C 52 (1996) 1350–1352; doi:10.1107/S0108270195017094

data_2005010
_publ_section_title
;
 [Li~2~(\m~3~-^<i>t^</i>Bu~2~ P)(\m~2~-^<i>t^</i>Bu~2~P)(thf)]~2~: a
 Redetermination
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1350
_journal_page_last               1352
_journal_paper_doi               10.1107/S0108270195017094
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Li4 (C8 H18 P)4 (C4 H8 O)2] , C6 H14'
_chemical_formula_sum            'C46 H102 Li4 O2 P4'
_chemical_formula_weight         838.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 97.20(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.533(3)
_cell_length_b                   20.585(6)
_cell_length_c                   12.217(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213
_cell_measurement_theta_max      19
_cell_measurement_theta_min      15
_cell_volume                     2877.5(12)
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'SDP-Plus (Enraf-Nonius, 1988); CADSHEL (Kopf & R\"ubcke, 1993)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-Plus (Siemens, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6059
_diffrn_reflns_theta_max         27
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.16
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.968
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.004
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5740
_refine_ls_R_factor_obs          0.0552
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1216
_reflns_number_observed          5740
_reflns_number_total             5759
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            jz1099.cif
_cod_data_source_block           jz1099a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/[\s^2^(F) + 0.0001F^2^]'
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^(F) +
0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2877.5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005010