Exploiting theo-Quinodimethane Nature of Naphthalene: Cycloaddition Reactions with η2-Coordinated Tungsten‒Naphthalene Complexes
Strausberg, Laura; Li, Mengxun; Harrison, Daniel P.; Myers, William H.; Sabat, Michal; Harman, W. Dean; Organometallics 32 (2013) 915–; doi:10.1021/om301238q

data_4080053
_publ_section_title
;
 Exploiting theo-Quinodimethane Nature of Naphthalene: Cycloaddition
 Reactions with \h2-Coordinated Tungsten--Naphthalene Complexes
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              915
_journal_paper_doi               10.1021/om301238q
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C28 H31 B Cl6 N7 O P W'
_chemical_formula_weight         919.93
_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                 92.6040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3260(3)
_cell_length_b                   11.5122(2)
_cell_length_c                   20.0793(3)
_cell_measurement_reflns_used    9387
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      35.45
_cell_measurement_theta_min      2.21
_cell_volume                     3539.05(11)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_full        36.11
_diffrn_reflns_theta_max         36.11
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    3.797
_exptl_absorpt_correction_T_max  0.6801
_exptl_absorpt_correction_T_min  0.3190
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.028
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         11263
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0258
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                8746
_reflns_number_total             16629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301238q_si_002.cif
_cod_data_source_block           C28H31BN7OPCl6W
_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 

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               4080053