Di-μ-phenylthio-bis[bis(η^5^-methylcyclopentadienyl)(tetrahydrofuran)lanthanum(III)] bis(tetrahydrofuran) solvate
Li, Huanrong; Yao, Yingming; Shen, Qi; Weng, Linhong; Acta Crystallographica Section C 57 (2001) 887–888; doi:10.1107/S0108270100017996

data_2012169
_publ_section_title
;Di-\m-phenylthio-bis[bis(\h^5^-methylcyclopentadienyl)(tetrahydrofuran)lanthanum(III)]
 bis(tetrahydrofuran) solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              887
_journal_page_last               888
_journal_paper_doi               10.1107/S0108270100017996
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[La2 (C6 H7)4 (C6 H5 S)2 (C4 H8 O)2], 2C4 H8 O'
_chemical_formula_moiety         'C44 H54 La2 O2 S2, 2C4 H8 O'
_chemical_formula_sum            'C52 H70 La2 O4 S2'
_chemical_formula_weight         1101.07
_chemical_name_systematic
;
Di-\m-phenylthiobis[bis(\h^5^-methylcyclopentadienyl)(tetrahydrofuran)
lanthanum(III)] bis(tetrahydrofuran) solvate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 100.031(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1535(11)
_cell_length_b                   17.337(2)
_cell_length_c                   16.637(2)
_cell_measurement_reflns_used    6888
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      52.66
_cell_measurement_theta_min      4.70
_cell_volume                     2599.8(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .027
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10479
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        5.9
_exptl_absorpt_coefficient_mu    1.741
_exptl_absorpt_correction_T_max  .498
_exptl_absorpt_correction_T_min  .345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          .70
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .40
_refine_diff_density_max         .626
_refine_diff_density_min         -.582
_refine_ls_extinction_coef       .0025(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4585
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          .0475
_refine_ls_R_factor_gt           .0345
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0450P)^2^+3.4381P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0972
_reflns_number_gt                3679
_reflns_number_total             4585
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vj1111.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' 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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012169
_cod_database_fobs_code          2012169