Site-selective sequential coupling reactions controlled by "Electrochemical Reaction Site Switching": a straightforward approach to 1,4-bis(diaryl)buta-1,3-diynes.
Mitsudo, Koichi; Kamimoto, Natsuyo; Murakami, Hiroki; Mandai, Hiroki; Wakamiya, Atsushi; Murata, Yasujiro; Suga, Seiji; Organic & biomolecular chemistry 10 (2012) 9562–9569; doi:10.1039/c2ob26567b

data_7152723
_publ_section_title
;
 Site-selective sequential coupling reactions controlled by
 &quot;Electrochemical Reaction Site Switching&quot;: a straightforward
 approach to 1,4-bis(diaryl)buta-1,3-diynes.
;
_journal_issue                   48
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              9562
_journal_page_last               9569
_journal_paper_doi               10.1039/c2ob26567b
_journal_volume                  10
_journal_year                    2012
_chemical_formula_moiety         'C32 H22 O2'
_chemical_formula_sum            'C32 H22 O2'
_chemical_formula_weight         438.50
_chemical_name_common
1,4-bis(4'-acetyl-(1,1'-biphenyl)-4-yl)buta-1,3-diyne
_chemical_name_systematic
;
1,4-bis(4'-acetyl-[1,1'-biphenyl]-4-yl)buta-1,3-diyne
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.570(11)
_cell_angle_beta                 97.203(5)
_cell_angle_gamma                114.198(13)
_cell_formula_units_Z            3
_cell_length_a                   9.271(7)
_cell_length_b                   9.707(7)
_cell_length_c                   20.928(14)
_cell_measurement_reflns_used    4204
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      27.4198
_cell_measurement_theta_min      3.3394
_cell_volume                     1700(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_sigmaI/netI    0.1090
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20748
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7713
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                3941
_reflns_number_total             7713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob26567b.txt
_cod_data_source_block           3g
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
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_cod_database_code               7152723