Common Electrophilic Addition Reactions at the Phenol Ring: The Chemistry of TpW(NO)(PMe3)(η2-phenol)
Todd, Michael A.; Grachan, Melissa L.; Sabat, Michal; Myers, William H.; Harman, W. Dean; Organometallics 25 (2006) 3948–; doi:10.1021/om060339f

data_4075517
_publ_section_title
;
 Common Electrophilic Addition Reactions at the Phenol Ring:&#x00A0; The
 Chemistry of TpW(NO)(PMe3)(\h2-phenol)
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3948
_journal_paper_doi               10.1021/om060339f
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C25 H29 B N7 O2 P W'
_chemical_formula_weight         685.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90.00
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_cell_length_b                   10.2513(6)
_cell_length_c                   25.4342(16)
_cell_measurement_reflns_used    5764
_cell_measurement_temperature    153(2)
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_cell_measurement_theta_min      2.555
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_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      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX 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
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_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
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_diffrn_reflns_theta_max         32.53
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    4.519
_exptl_absorpt_correction_T_max  0.801927
_exptl_absorpt_correction_T_min  0.679851
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_refine_diff_density_max         2.334
_refine_diff_density_min         -1.298
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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^)+(0.0204P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                6318
_reflns_number_total             9460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060339fsi20060417_015322.cif
_cod_data_source_block           c25h29bn7o2pw
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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      P2(1)/n
_cod_database_code               4075517