Reactivity of Organolanthanide Derivatives Containing theo-Aminothiophenolate Ligand toward Carbodiimide
Ma, Liping; Zhang, Jie; Zhang, Zhengxing; Cai, Ruifang; Chen, Zhenxia; Zhou, Xigeng; Organometallics 25 (2006) 4571–; doi:10.1021/om060491h

data_4074254
_publ_section_title
;
 Reactivity of Organolanthanide Derivatives Containing
 theo-Aminothiophenolate Ligand toward Carbodiimide
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4571
_journal_paper_doi               10.1021/om060491h
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C44 H56 Dy2 N2 O3 S2'
_chemical_formula_weight         1050.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.591(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.605(5)
_cell_length_b                   16.487(7)
_cell_length_c                   12.692(6)
_cell_measurement_reflns_used    918
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.383
_cell_measurement_theta_min      2.285
_cell_volume                     2216.9(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_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
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9255
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        7.43
_exptl_absorpt_coefficient_mu    3.477
_exptl_absorpt_correction_T_max  0.6236
_exptl_absorpt_correction_T_min  0.3368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.992
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7421
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0884P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                6337
_reflns_number_total             7421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060491hsi20060717_022540.cif
_cod_data_source_block           f31225a
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2216.9(17)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4074254