#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/60/7026056.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7026056
loop_
_publ_author_name
'Hübner, Alexander'
'Bernert, Thomas'
'Sänger, Inge'
'Alig, Edith'
'Bolte, Michael'
'Fink, Lothar'
'Wagner, Matthias'
'Lerner, Hans-Wolfram'
_publ_section_title
;
 Solvent-free mesityllithium: solid-state structure and its reactivity
 towards white phosphorus.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7528
_journal_page_last               7533
_journal_paper_doi               10.1039/c0dt00161a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_iupac          'C18 H22 Li2'
_chemical_formula_moiety         'C18 H22 Li2'
_chemical_formula_structural     'C18 H22 Li2'
_chemical_formula_sum            'C18 H22 Li2'
_chemical_formula_weight         251.8
_chemical_name_common            Mesityllithium
_chemical_name_systematic        Mesityllithium
_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'
_audit_update_record
;
2010-01-28 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 96.5964(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.27957(61)
_cell_length_b                   10.61806(43)
_cell_length_c                   4.74612(19)
_cell_measurement_temperature    298
_cell_volume                     764.91(5)
_computing_cell_refinement       'DASH (David  et al. , 2004)'
_computing_data_collection       'STOE WINXPOW (STOE & Cie GmbH, 2004)'
_computing_data_reduction        'DASH (David et al., 2004)'
_computing_molecular_graphics    'MERCURY (Macrea et al.)'
_computing_structure_refinement  'TOPAS (Coelho, 2007)'
_computing_structure_solution    'DASH (David et al., 2004)'
_diffrn_ambient_temperature      298
_diffrn_detector_type            'lin psd'
_diffrn_measurement_device_type  'STOE Stadi-P'
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    0.43
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_F_000             272.0
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        2
_pd_meas_scan_method             step
_pd_proc_2theta_range_max        100
_pd_proc_2theta_range_min        5
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function
;
modified Thompson-Cox-Hastings pseudo-Voigt (Young, 1993)
;
_pd_proc_ls_prof_R_factor        0.001604
_pd_proc_ls_prof_wR_expected     0.001360
_pd_proc_ls_prof_wR_factor       0.002062
_pd_spec_mounting
;
Specimen was sealed in a 0.5 mm diameter borosilicate glass capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              12
_pd_spec_size_equat              0.5
_pd_spec_size_thick              0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.516
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    3
_refine_ls_number_parameters     112
_refine_ls_number_restraints     39
_refine_ls_R_I_factor            0.009115
_refine_ls_weighting_details     w=1/σ(Yobs)²
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c0dt00161a.txt
_cod_data_source_block           Mesityllithium
_cod_original_cell_volume        764.910(53)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7026056
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x+1/2, y+1/2, -z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_adp_type
C1 C 1 0.58942(16) 0.69268(13) 0.35583(28) 1 0.05964(8) Uiso
C7 C 1 0.614073(97) 0.59469(12) 0.15411(27) 1 0.05964(8) Uiso
C6 C 1 0.50249(12) 0.69853(13) 0.42567(26) 1 0.05964(8) Uiso
C2 C 1 0.64718(12) 0.77958(12) 0.48246(26) 1 0.05964(8) Uiso
H17 H 1 0.61116(35) 0.63049(44) -0.0331(11) 1 0.0716(1) Uiso
H27 H 1 0.57464(30) 0.52323(52) 0.1541(12) 1 0.0716(1) Uiso
H37 H 1 0.67325(30) 0.56761(57) 0.2147(13) 1 0.0716(1) Uiso
C5 C 1 0.47720(15) 0.79065(14) 0.61679(30) 1 0.05964(8) Uiso
H16 H 1 0.45938(35) 0.63958(43) 0.3416(13) 1 0.0716(1) Uiso
C3 C 1 0.61982(15) 0.87208(15) 0.67619(30) 1 0.05964(8) Uiso
H12 H 1 0.70731(35) 0.77924(62) 0.4420(11) 1 0.0716(1) Uiso
C9 C 1 0.38001(13) 0.78582(12) 0.68073(29) 1 0.05964(8) Uiso
C4 C 1 0.53407(17) 0.87880(14) 0.74556(35) 1 0.05964(8) Uiso
C8 C 1 0.69121(10) 0.96595(13) 0.80800(29) 1 0.05964(8) Uiso
H19 H 1 0.34848(33) 0.85890(45) 0.6019(11) 1 0.0716(1) Uiso
H29 H 1 0.37931(41) 0.78412(51) 0.8901(14) 1 0.0716(1) Uiso
H39 H 1 0.35325(39) 0.70876(51) 0.6013(11) 1 0.0716(1) Uiso
Li1 Li 1 0.48138(53) 1.06096(79) 0.8256(15) 1 0.1397(5) Uiso
H18 H 1 0.68079(33) 1.04823(57) 0.7236(12) 1 0.0716(1) Uiso
H28 H 1 0.74930(31) 0.93625(53) 0.7773(12) 1 0.0716(1) Uiso
H38 H 1 0.68765(31) 0.97198(57) 1.0080(11) 1 0.0716(1) Uiso
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
C C 'International Tables Vol C Table 6.1.1.4'
Li Li 'International Tables Vol C Table 6.1.1.4'
H H 'International Tables Vol C Table 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Li1 C4 Li1 59.0(3)
Li1 C4 C5 117.6(3)
Li1 C4 C3 118.1(2)
C1 C7 H27 110.1(3)
C1 C7 H37 108.4(4)
C1 C6 C5 121.0(1)
C1 C6 H16 119.6(4)
C1 C2 C3 121.4(1)
C1 C2 H12 119.6(4)
C1 C7 H17 109.2(3)
C2 C3 C4 122.5(2)
C2 C3 C8 116.9(1)
C3 C2 H12 119.0(4)
C3 C4 Li1 118.1(2)
C3 C8 H18 109.8(4)
C3 C8 H28 110.1(3)
C3 C8 H38 108.9(3)
C3 C4 Li1 118.1(2)
C3 C8 H18 109.8(4)
C3 C8 H38 108.9(3)
C4 Li1 C4 121.0(4)
C4 C3 C8 120.6(2)
C4 C3 C8 120.6(2)
C5 C6 H16 119.4(4)
C5 C9 H19 110.1(3)
C5 C4 C3 115.2(2)
C5 C4 Li1 117.5(2)
C5 C9 H29 108.4(4)
C5 C9 H39 108.8(4)
C6 C1 C2 116.5(1)
C6 C5 C9 116.1(1)
C6 C5 C4 123.4(2)
C7 C1 C6 119.8(1)
C7 C1 C2 123.7(1)
C9 C5 C4 120.5(2)
H17 C7 H27 110.3(5)
H17 C7 H37 109.7(5)
H18 C8 H28 110.0(5)
H18 C8 H38 108.9(5)
H19 C9 H29 109.8(5)
H19 C9 H39 110.9(5)
H27 C7 H37 109.2(5)
H28 C8 H38 109.1(5)
H29 C9 H39 108.7(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C7 1.491(2)
C1 C6 1.407(3)
C1 C2 1.367(2)
C2 C3 1.440(2)
C2 H12 0.960(6)
C3 C4 1.389(3)
C3 C8 1.555(2)
C4 Li1 2.146(9)
C5 C9 1.550(3)
C5 C4 1.372(3)
C6 C5 1.418(2)
C6 H16 0.962(5)
C7 H17 0.963(5)
C7 H27 0.969(5)
C7 H37 0.961(5)
C8 H18 0.967(6)
C8 H28 0.969(5)
C8 H38 0.959(5)
C9 H19 0.966(5)
C9 H29 0.995(7)
C9 H39 0.971(6)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
Li1 C4 Li1 C4 -0.0(4)
Li1 C4 Li1 C4 0.0(4)
Li1 C4 Li1 C4 -0.0(4)
C1 C2 C3 C4 0.0(3)
C1 C2 C3 C8 179.9(1)
C1 C6 C5 C9 -178.9(1)
C1 C6 C5 C4 -0.1(3)
C2 C1 C7 H27 155.0(4)
C2 C1 C7 H37 35.6(4)
C2 C1 C6 C5 0.3(2)
C2 C1 C6 H16 179.8(4)
C2 C3 C4 C5 0.2(3)
C2 C3 C8 H18 107.0(4)
C2 C1 C7 H17 -83.8(4)
C2 C3 C4 Li1 -146.1(3)
C2 C3 C8 H28 -14.2(4)
C2 C3 C8 H38 -133.9(4)
C3 C4 Li1 C4 108.4(4)
C3 C4 Li1 C4 105.5(4)
C4 C3 C8 H28 165.7(4)
C4 C3 C8 H38 46.0(4)
C4 C5 C9 H19 69.2(4)
C4 Li1 C4 C5 106.4(4)
C4 Li1 C4 C3 -108.4(4)
C4 Li1 C4 Li1 0.0(4)
C4 C3 C8 H18 -73.1(4)
C4 C5 C9 H29 -51.0(4)
C4 C5 C9 H39 -169.1(4)
C5 C4 Li1 C4 109.1(4)
C5 C4 Li1 C4 -106.4(4)
C6 C1 C7 H17 96.4(4)
C6 C1 C2 H12 179.8(4)
C6 C5 C4 Li1 146.3(3)
C6 C5 C9 H29 127.8(4)
C6 C5 C9 H39 9.8(4)
C6 C1 C7 H27 -24.7(4)
C6 C1 C7 H37 -144.2(4)
C6 C1 C2 C3 -0.2(2)
C6 C5 C9 H19 -112.0(4)
C6 C5 C4 C3 0.1(3)
C7 C1 C6 C5 180.0(1)
C7 C1 C2 H12 0.1(5)
C7 C1 C6 H16 -0.5(4)
C7 C1 C2 C3 -179.9(1)
C8 C3 C4 Li1 34.0(3)
C8 C3 C4 C5 -179.73(14)
C9 C5 C4 C3 178.7(2)
C9 C5 C4 Li1 -34.9(3)
H12 C2 C3 C4 180.0(4)
H12 C2 C3 C8 0.1(5)
H16 C6 C5 C9 1.5(4)
H16 C6 C5 C4 -179.7(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 10953503
