Bis[μ-<i>P</i>,<i>P</i>'-methylenebis(diisopropyl phosphonate)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>]bis[chlorolithium(I)]: a centrosymmetric dimer of lithium chloride with terminal chloride anions
Henderson, Kenneth W.; Kennedy, Alan R.; MacDougall, Dugald J.; Strachan, Diane; Acta Crystallographica Section C 59 (2003) m49–m51; doi:10.1107/S0108270102022795

data_2013135
_publ_section_title
;
 Bis[\m-<i>P</i>,<i>P</i>'-methylenebis(diisopropyl
 phosphonate)-\k^3^<i>O</i>,<i>O</i>':<i>O</i>]bis[chlorolithium(I)]: a
 centrosymmetric dimer of lithium chloride with terminal chloride
 anions
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m49
_journal_page_last               m51
_journal_paper_doi               10.1107/S0108270102022795
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Li2 Cl2 (C13 H30 O6 P2)2]'
_chemical_formula_moiety         'C26 H60 Cl2 Li2 O12 P4'
_chemical_formula_sum            'C26 H60 Cl2 Li2 O12 P4'
_chemical_formula_weight         773.40
_chemical_name_systematic
;
Bis[\m-P,P'-methylenebis(diisopropyl
phosphonate)-\k^3^O,O':O]bis[chlorolithium(I)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.2355(12)
_cell_angle_beta                 68.9131(12)
_cell_angle_gamma                76.9692(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2172(2)
_cell_length_b                   10.3740(3)
_cell_length_c                   10.8197(3)
_cell_measurement_reflns_used    23647
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.91
_cell_volume                     1042.23(5)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \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  0.043
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17790
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.33
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.51
_refine_ls_extinction_coef       0.033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.6511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.107
_refine_ls_wR_factor_ref         0.116
_reflns_number_gt                4538
_reflns_number_total             5337
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1675.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2013135
_cod_database_fobs_code          2013135