Formation of a [ONN(allyl)O]−Anion via NO Insertion and Coupling Using Yttrium and Lanthanide Allyl Metallocenes†
Casely, Ian J.; Suh, YoungSung; Ziller, Joseph W.; Evans, William J.; Organometallics 29 (2010) 5209–; doi:10.1021/om100364k

data_4066247
_publ_section_title
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 Formation of a [ONN(allyl)O]&#x2212;Anion via NO Insertion and Coupling
 Using Yttrium and Lanthanide Allyl Metallocenes&#x2020;
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_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5209
_journal_paper_doi               10.1021/om100364k
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C23 H35 N2 O2 Y'
_chemical_formula_weight         460.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
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_cell_angle_beta                 90.00
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_cell_length_a                   29.7025(11)
_cell_length_b                   9.4540(3)
_cell_length_c                   16.4829(6)
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_cell_measurement_temperature    93(2)
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_cell_measurement_theta_min      2.56
_cell_volume                     4628.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
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_diffrn_reflns_number            52612
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    2.539
_exptl_absorpt_correction_T_max  0.5648
_exptl_absorpt_correction_T_min  0.4685
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       irregular
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+3.2665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                4810
_reflns_number_total             5715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100364k_si_001.cif
_cod_data_source_block           ijc10
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4066247