Synthesis, structure, and reactivity of (triphenylarsoranylidene)methylcyclohepta-2,4,6-trienone derivatives: reactions with heterocumulenes and an activated acetylene
Mitsumoto, Yuhki; Nitta, Makoto; Journal of the Chemical Society, Perkin Transactions 1  (2002) 2268–; doi:10.1039/b205612g

data_7205038
_publ_section_title
;
 Synthesis, structure, and reactivity of
 (triphenylarsoranylidene)methylcyclohepta-2,4,6-trienone derivatives:
 reactions with heterocumulenes and an activated acetylene
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              2268
_journal_paper_doi               10.1039/b205612g
_journal_year                    2002
_chemical_formula_moiety         'C27 H20 As N O '
_chemical_formula_sum            'C27 H20 As N O'
_chemical_formula_weight         449.38
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2002-08-02
_audit_creation_method           'by CrystalStructure v3.00'
_cell_angle_alpha                90
_cell_angle_beta                 97.948(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0799(5)
_cell_length_b                   13.4532(7)
_cell_length_c                   9.6920(4)
_cell_measurement_reflns_used    10766
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1043.41(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9624
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type
;
\DF (DIFABS; Walker & Stuart, 1983)
;
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             460.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.73
_refine_diff_density_min         -1.44
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  6892 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.001(6)
_refine_ls_extinction_coef       35.1(10)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.527
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     293
_refine_ls_number_reflns         9409
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 1.5000\s^2^(Fo) + 0.0010]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                9409
_reflns_number_total             2490
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b205612g.txt
_cod_data_source_block           YMAsCN
_cod_original_cell_volume        1043.4(1)
_cod_original_formula_sum        'C27 H20 As N O '
_cod_database_code               7205038