Asymmetric synthesis of C2-symmetric 5,6-bis(benzyloxy)cyclohexa-1,3-diene and a tricarbonyliron complex
Watanabe, Akiko; Kamahori, Takao; Aso, Mariko; Suemune, Hiroshi; Journal of the Chemical Society, Perkin Transactions 1  (2002) 2539–; doi:10.1039/b205526k

data_7204483
_publ_section_title
;
 Asymmetric synthesis of C2-symmetric
 5,6-bis(benzyloxy)cyclohexa-1,3-diene and a tricarbonyliron complex
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              2539
_journal_paper_doi               10.1039/b205526k
_journal_year                    2002
_chemical_formula_moiety         'C23 H16 Fe O7 '
_chemical_formula_sum            'C23 H16 Fe O7'
_chemical_formula_weight         460.22
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Tue May 29 09:50:41 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2695(7)
_cell_length_b                   17.0311(8)
_cell_length_c                   10.3072(6)
_cell_measurement_reflns_used    27004
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     1978.28(19)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18160
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.36
_refine_ls_abs_structure_Flack   0.51(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.787
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     346
_refine_ls_number_reflns         2583
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          2.9427
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                2360
_reflns_number_total             2583
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b205526k.txt
_cod_data_source_block           watanabe1
_cod_original_cell_volume        1978.3(2)
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C23 H16 Fe O7 '
_cod_database_code               7204483