Synthesis and characterization of bridged bis(amidato) rare earth metal amides and their applications in C-N bond formation reactions.
Zhao, Bei; Xiao, Yang; Yuan, Dan; Lu, Chengrong; Yao, Yingming; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3880–3887; doi:10.1039/c5dt04217h

data_7038058
_publ_section_title
;
 Synthesis and characterization of bridged bis(amidato) rare earth metal
 amides and their applications in C-N bond formation reactions.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3880
_journal_page_last               3887
_journal_paper_doi               10.1039/c5dt04217h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C65 H56 N6 Nd2 O4 Si4'
_chemical_formula_weight         1386.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-28 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.442(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.64(4)
_cell_length_b                   19.893(16)
_cell_length_c                   20.36(2)
_cell_measurement_reflns_used    21353
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.85
_cell_volume                     7485(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16113
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_T_max  0.3841
_exptl_absorpt_correction_T_min  0.2312
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block needle'
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          1.40
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.80
_refine_diff_density_max         1.587
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_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         7539
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0754
_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^)+(0.0785P)^2^+44.1985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.2030
_reflns_number_gt                5564
_reflns_number_total             7539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04217h2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038055--7038059.cif.
;
_cod_original_cell_volume        7482(16)
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               7038058