A bis(2,6-di-<i>tert</i>-butyl-4-methylphenolato)samarium(II) complex, [Sm(OAr)~2~(thf)~3~].thf
Qi, G.-Z.; Shen, Q.; Lin, Y.-H.; Acta Crystallographica Section C 50 (1994) 1456–1458; doi:10.1107/S0108270193014234

data_2010011
_publ_section_title
;
 A bis(2,6-di-<i>tert</i>-butyl-4-methylphenolato)samarium(II) complex,
 [Sm(OAr)~2~(thf)~3~].thf
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1456
_journal_page_last               1458
_journal_paper_doi               10.1107/S0108270193014234
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C46 H78 O6 Sm'
_chemical_formula_weight         877.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 95.67(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.991(2)
_cell_length_b                   15.521(3)
_cell_length_c                   15.667(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    298
_cell_measurement_theta_max      13.23
_cell_measurement_theta_min      3.19
_cell_volume                     2417.6(8)
_diffrn_measurement_device       'Nicolet R3m/E'
_diffrn_measurement_method       '\w (6.5 min^-1^)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4081
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.28
_exptl_absorpt_correction_T_max  0.478
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown-black
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_description       block
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.029
_refine_diff_density_min         -1.617
_refine_ls_goodness_of_fit_obs   0.966
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     452
_refine_ls_number_reflns         2735
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         <0.027
_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         0.059
_reflns_number_observed          2735
_reflns_number_total             3992
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            al1056.cif
_cod_data_source_block           al1056_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 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        2417.4(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C46 H78 O6 Sm1'
_cod_database_code               2010011