Bulky Formamidinate-Supported Lanthanoid Halides and Alkyls, Including a Rare Terminal La‒Me Species
Cole, Marcus L.; Deacon, Glen B.; Junk, Peter C.; Wang, Jun; Organometallics 32 (2013) 1370–; doi:10.1021/om301048b

data_4080301
_publ_section_title
;
 Bulky Formamidinate-Supported Lanthanoid Halides and Alkyls, Including a
 Rare Terminal La--Me Species
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1370
_journal_paper_doi               10.1021/om301048b
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C55 H81 Cl0 N4 O Sm'
_chemical_formula_sum            'C55 H81 Cl0 N4 O Sm'
_chemical_formula_weight         964.59
_chemical_melting_point          'Dec temp. 258&#x00A1;&#x00E3;C'
_chemical_name_common            '[Sm(DippForm)2Me(THF)]'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.97(3)
_cell_angle_beta                 77.94(3)
_cell_angle_gamma                80.91(3)
_cell_formula_units_Z            2
_cell_length_a                   11.238(2)
_cell_length_b                   14.685(3)
_cell_length_c                   16.382(3)
_cell_measurement_reflns_used    32761
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      30.518
_cell_measurement_theta_min      1.408
_cell_volume                     2603.4(9)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28121
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.9228
_exptl_absorpt_correction_T_min  0.8001
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            'bright yellow'
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.253
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_refine_diff_density_rms         0.114
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         11914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                9439
_reflns_number_total             11914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301048b_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4080301