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_4074256
_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            'C40 H48 Dy2 N2 O2 S2'
_chemical_formula_weight         977.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.967(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.986(3)
_cell_length_b                   10.686(3)
_cell_length_c                   17.002(5)
_cell_measurement_reflns_used    712
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.771
_cell_measurement_theta_min      2.699
_cell_volume                     1937.0(9)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8759
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        7.81
_exptl_absorpt_coefficient_mu    3.971
_exptl_absorpt_correction_T_max  0.6922
_exptl_absorpt_correction_T_min  0.5873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.026
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                2515
_reflns_number_total             3790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060491hsi20060717_022749.cif
_cod_data_source_block           f60509c
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               4074256