Tris(<i>tert</i>-butylcyclopentadienyl)neodymium-μ-chloro-tris(tetrahydrofuran)lithium, [Nd(η^5^-^<i>t^</i>BuCp)~3~(μ-Cl)Li(thf)~3~]
Guan, J.; Shen, Q.; Jin, S.; Lin, Y.; Acta Crystallographica Section C 50 (1994) 891–893; doi:10.1107/S010827019301193X

data_2009793
_publ_section_title
;Tris(<i>tert</i>-butylcyclopentadienyl)neodymium-\m-chloro-tris(tetrahydrofuran)lithium,
 [Nd(\h^5^-^<i>t^</i>BuCp)~3~(\m-Cl)Li(thf)~3~]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              891
_journal_page_last               893
_journal_paper_doi               10.1107/S010827019301193X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C39 H63 Cl Li Nd O3'
_chemical_formula_weight         766.56
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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           'SHELXTL (Sheldrick, 1983)'
_cell_angle_alpha                90.
_cell_angle_beta                 92.02(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.027(2)
_cell_length_b                   24.220(7)
_cell_length_c                   13.904(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12
_cell_measurement_theta_min      3
_cell_volume                     4048(2)
_diffrn_measurement_device       'Nicolet R3M/E'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7561
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  0.439
_exptl_absorpt_correction_T_min  0.409
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'violet red'
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_description       quadrilateral
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.48366
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     458
_refine_ls_number_reflns         4316
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.060
_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         0.036
_reflns_number_observed          4316
_reflns_number_total             7365
_reflns_observed_criterion       I>=3\s(I~o~)
_cod_data_source_file            mu1076.cif
_cod_data_source_block           mu1076_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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        4047(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C39 H63 Cl1 Li1 Nd1 O3'
_cod_database_code               2009793