Bis(η^5^-isopropyltetramethylcyclopentadienyl)(tetrahydroborato-κ^3^<i>H</i>,<i>H</i>',<i>H</i>'')(tetrahydrofuran-<i>O</i>)-samarium(III): a lanthanidocene complex with a tridentate tetrahydroborato ligand
Schumann, Herbert; Keitsch, Markus R.; Mühle, Stefan H.; Acta Crystallographica Section C 56 (2000) 48–49; doi:10.1107/S0108270199013001

data_2010538
_publ_section_title
;Bis(\h^5^-isopropyltetramethylcyclopentadienyl)(tetrahydroborato-\k^3^<i>H</i>,<i>H</i>',<i>H</i>'')(tetrahydrofuran-<i>O</i>)-samarium(III):
 a lanthanidocene complex with a tridentate tetrahydroborato ligand
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              48
_journal_page_last               49
_journal_paper_doi               10.1107/S0108270199013001
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Sm (C12 H19)2 (C4 H8 O)(BH4)]'
_chemical_formula_moiety         'C28 H50 B O Sm'
_chemical_formula_sum            'C28 H50 B O Sm'
_chemical_formula_weight         563.84
_chemical_name_systematic
; Bis(\h^5^-isopropyl-tetramethyl-cyclopentadienyl)-
(tetrahydroborato-\k^3^H,H',H'')-(tetrahydrofuran)-samarium(III)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.98750(10)
_cell_length_b                   15.43630(10)
_cell_length_c                   20.0845(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      1.66
_cell_volume                     2786.40(5)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'PLATON-99 (Spek, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_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  .0565
_diffrn_reflns_av_sigmaI/netI    .0590
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26346
_diffrn_reflns_theta_full        30.45
_diffrn_reflns_theta_max         30.45
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.124
_exptl_absorpt_correction_T_max  .682
_exptl_absorpt_correction_T_min  .507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .18
_refine_diff_density_max         .521
_refine_diff_density_min         -.902
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.022(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          .0390
_refine_ls_R_factor_gt           .0309
_refine_ls_shift/su_max          .064
_refine_ls_shift/su_mean         .005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^) + (0.0020P)^2^] where P = (Fo^2^ + 2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0503
_reflns_number_gt                7687
_reflns_number_total             8462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1369.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (39 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (39
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (138 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2010538
_cod_database_fobs_code          2010538