Tetrakis(tetrahydrofuran)lithium(I) μ~3~-iodo-tri-μ~2~-iodo-bis(triphenylphosphane)tricuprate(I)(2 <i>Cu</i>—<i>Cu</i>) tetrahydrofuran solvate
Morawitz, Thorsten; Lerner, Hans-Wolfram; Bolte, Michael; Acta Crystallographica Section E 63 (2007) m294–m295; doi:10.1107/S1600536806054638

data_2211913
_publ_section_title
;
 Tetrakis(tetrahydrofuran)lithium(I)
 \m~3~-iodo-tri-\m~2~-iodo-bis(triphenylphosphane)tricuprate(I)(2
 <i>Cu</i>---<i>Cu</i>) tetrahydrofuran solvate
;
_journal_coeditor_code           NG2181
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m294
_journal_page_last               m295
_journal_paper_doi               10.1107/S1600536806054638
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Li (C4 H8 O)4] [Cu3 I4 (C18 H15 P)2], C4 H8 O'
_chemical_formula_moiety
'C16 H32 Li O +, C36 H30 Cu3 I4 P2 -, C4 H8 O'
_chemical_formula_sum            'C56 H70 Cu3 I4 Li O5 P2'
_chemical_formula_weight         1590.22
_chemical_name_systematic
;
Tetrakis(tetrahydrofuran)lithium(I)
\m~3~-iodo-tri-\m~2~-iodo-bis(triphenylphosphane)tricuprate(I)(2 Cu---Cu)
tetrahydrofuran solvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.782(6)
_cell_angle_beta                 73.031(6)
_cell_angle_gamma                65.241(5)
_cell_formula_units_Z            2
_cell_length_a                   12.1789(9)
_cell_length_b                   13.9579(10)
_cell_length_c                   20.8363(15)
_cell_measurement_reflns_used    30337
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.4
_cell_volume                     3062.1(4)
_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 and PLATON'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS-II 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  0.0909
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35075
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.144
_exptl_absorpt_correction_T_max  0.5865
_exptl_absorpt_correction_T_min  0.5191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.612
_refine_diff_density_min         -1.731
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         10776
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0592
_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^)+(0.0916P)^2^+2.3538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                7978
_reflns_number_total             10776
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2181.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2211913
_cod_database_fobs_code          2211913