Tris(<i>tert</i>-butylcyclopentadienyl)praseodymium-μ-bromo-tris(tetrahydrofuran)lithium
Luo, Yunjie; Yao, Yingming; Shen, Qi; Sun, Jie; Xue, Feng; Acta Crystallographica Section C 54 (1998) 711–712; doi:10.1107/S0108270197015199

data_2007356
_publ_section_title
Tris(<i>tert</i>-butylcyclopentadienyl)praseodymium-\m-bromo-tris(tetrahydrofuran)lithium
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              711
_journal_page_last               712
_journal_paper_doi               10.1107/S0108270197015199
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Li Pr Br (C9 H13)3 (C4 H8 O)3]'
_chemical_formula_moiety         'C39 H63 O3 Br1 Li1 Pr1'
_chemical_formula_sum            'C39 H63 Br Li O3 Pr'
_chemical_formula_weight         807.68
_chemical_name_systematic
;
tris(tert-butylcyclopentadienyl) praseodymium-\m-bromo-tris(tetrahydrofuran)
lithium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.17(2)
_cell_angle_beta                 80.50(3)
_cell_angle_gamma                84.52(2)
_cell_formula_units_Z            2
_cell_length_a                   11.905(4)
_cell_length_b                   12.337(3)
_cell_length_c                   14.218(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.67
_cell_measurement_theta_min      18.52
_cell_volume                     2049.9(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC7R diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4993
_diffrn_reflns_theta_max         21.50
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        1.73
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.194
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\DF (Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             836.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.099
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     775
_refine_ls_restrained_S_all      1.095
_refine_ls_restrained_S_obs      1.052
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_obs          .0388
_refine_ls_shift/esd_max         0.009
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0300P)^2^+4.6185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1108
_refine_ls_wR_factor_obs         .0861
_reflns_number_observed          3252
_reflns_number_total             4717
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1291.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (68 times).

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

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 

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 'calc w =
1/[\s^2^(Fo^2^)+(0.0300P)^2^+4.6185P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0300P)^2^+4.6185P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2049.9(3)
_cod_original_formula_sum        'C39 H63 O3 Br1 Li1 Pr1'
_cod_database_code               2007356