Synthesis and characterization of mono beta-diketiminatosamarium amides and hydrocarbyls.
Cui, Chunming; Shafir, Alexandr; Schmidt, Joseph A. R.; Oliver, Allen G.; Arnold, John; Dalton transactions (Cambridge, England : 2003)  (2005) 1387–1393; doi:10.1039/b501437a

data_7008319
_publ_section_title
;
 Synthesis and characterization of mono beta-diketiminatosamarium
 amides and hydrocarbyls.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1387
_journal_page_last               1393
_journal_paper_doi               10.1039/b501437a
_journal_year                    2005
_chemical_formula_moiety         '(C41 H75 N4 Si4 Sm), 0.5(C7 H8)'
_chemical_formula_sum            'C44.5 H79 N4 Si4 Sm'
_chemical_formula_weight         932.83
_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                75.55(3)
_cell_angle_beta                 79.49(3)
_cell_angle_gamma                68.51(3)
_cell_formula_units_Z            2
_cell_length_a                   11.686(2)
_cell_length_b                   11.708(2)
_cell_length_c                   20.510(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.04
_cell_measurement_theta_min      1.91
_cell_volume                     2515.6(10)
_computing_cell_refinement       'Bruker SAINT v5.10'
_computing_data_collection       'Bruker SMART v5.052'
_computing_data_reduction        'Bruker SAINT v5.10'
_computing_molecular_graphics    SHELXTL-XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.862
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       /w\2/q-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12827
_diffrn_reflns_theta_full        25.55
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_T_max  0.8602
_exptl_absorpt_correction_T_min  0.6673
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.451
_refine_diff_density_min         -2.273
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0807P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                7035
_reflns_number_total             8108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b501437a.txt
_cod_data_source_block           nacSmTMS2
_cod_original_cell_volume        2515.4(9)
_cod_original_formula_sum        'C44.50 H79 N4 Si4 Sm'
_cod_database_code               7008319