Tris(2,6-di-<i>tert</i>-butyl-4-methylphenolato-<i>O</i>)(triphenylphosphine oxide-<i>O</i>)samarium(III)
Yao, Yingming; Shen, Qi; Yu, Kaibei; Acta Crystallographica Section C 56 (2000) 1330–1331; doi:10.1107/S0108270100010192

data_2011568
_publ_section_title
;
 Tris(2,6-di-<i>tert</i>-butyl-4-methylphenolato-<i>O</i>)(triphenylphosphine
 oxide-<i>O</i>)samarium(III)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1330
_journal_page_last               1331
_journal_paper_doi               10.1107/S0108270100010192
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Sm (C15 H23)3 (C18 H15 O P)]'
_chemical_formula_sum            'C63 H84 O4 P Sm'
_chemical_formula_weight         1086.62
_chemical_name_systematic
;
 Tris(2,6-di-tert-butyl-4-methylphenoxo-) (triphenylphosphine oxide) samarium
;
_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                90.00
_cell_angle_beta                 112.630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.682(2)
_cell_length_b                   38.168(6)
_cell_length_c                   14.245(2)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      16.50
_cell_measurement_theta_min      2.99
_cell_volume                     5862.5(16)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .0696
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11426
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        2.94
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_T_max  .984
_exptl_absorpt_correction_T_min  .851
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .24
_refine_diff_density_max         .305
_refine_diff_density_min         -.308
_refine_ls_extinction_coef       .00027(3)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   .847
_refine_ls_goodness_of_fit_ref   .972
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         10320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_restrained_S_obs      .972
_refine_ls_R_factor_all          .064
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          -.006
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0246P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .084
_refine_ls_wR_factor_ref         .057
_reflns_number_gt                6845
_reflns_number_total             10332
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1411.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               2011568
_cod_database_fobs_code          2011568