An η^6^-Toluene Complex of Neodymium: [Nd(η^6^-C~6~H~5~CH~3~)(AlCl~4~)~3~]
Liu, Qiancai; Lin, Yong-Hua; Shen, Qi; Acta Crystallographica Section C 53 (1997) 1579–1580; doi:10.1107/S0108270197004964

data_2006704
_publ_section_title
;
 An \h^6^-Toluene Complex of Neodymium:
 [Nd(\h^6^-C~6~H~5~CH~3~)(AlCl~4~)~3~]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1579
_journal_page_last               1580
_journal_paper_doi               10.1107/S0108270197004964
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Nd (C7 H8) (Al Cl4)3]'
_chemical_formula_moiety         'C7 H8 Al3 Cl12 Nd'
_chemical_formula_sum            'C7 H8 Al3 Cl12 Nd'
_chemical_formula_weight         742.761
_chemical_melting_point          404
_chemical_name_systematic
tris(di-\m-chloro-dichloroaluminium-1\k^2^Cl:2\k^2^Cl)(\h^6^-toluene)neodymium
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'SHELXTL (Sheldrick, 1984)'
_cell_angle_alpha                90.0
_cell_angle_beta                 103.75(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.728(3)
_cell_length_b                   19.856(11)
_cell_length_c                   12.939(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.63
_cell_measurement_theta_min      2.62
_cell_volume                     2427.7(17)
_diffrn_measurement_device       'Nicolet R 3m/E'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    .0316
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5982
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  6.51
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.580
_exptl_absorpt_correction_T_max  0.642
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   'empirical via \y scans (Sheldrick, 1984)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.46
_refine_diff_density_min         '-1.33 (near Nd atom)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.464
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4236
_refine_ls_R_factor_obs          .039
_refine_ls_shift/esd_max         0.051
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.0002F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .038
_reflns_number_observed          4236
_reflns_number_total             5837
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1314.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '404K' was changed to '404' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F)+0.0002F^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)+0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2427.7(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C7 H8 Al3 Cl12 Nd '
_cod_database_code               2006704