Isocyanate diinsertion into the N-H bond of the 2-pyridylamino ligand of organolanthanides.
Sun, Yan; Zhang, Zhengxing; Wang, Xu; Li, Xiaoqing; Weng, Linhong; Zhou, Xigeng; Dalton transactions (Cambridge, England : 2003) 39 (2010) 221–226; doi:10.1039/b918181d

data_7024526
_publ_section_title
;
 Isocyanate diinsertion into the N-H bond of the 2-pyridylamino ligand of
 organolanthanides.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              221
_journal_page_last               226
_journal_paper_doi               10.1039/b918181d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C33 H33 Er N4 O3'
_chemical_formula_weight         700.89
_chemical_name_common            nsy
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.795(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.799(3)
_cell_length_b                   11.819(3)
_cell_length_c                   26.044(8)
_cell_measurement_reflns_used    6020
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1955
_cell_measurement_theta_min      2.706
_cell_volume                     3005.7(15)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14254
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.832
_exptl_absorpt_correction_T_max  0.6761
_exptl_absorpt_correction_T_min  0.4838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6428
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                4691
_reflns_number_total             6428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b918181d.txt
_cod_data_source_block           f80721d
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3005.6(15)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7024526