Rotational isomerism involving an acetylenic carbon IV: synthesis and structure of bis(1,1';3',1''-terphenyl-2'-yl)ethynes: molecular design of sterically congested alkynes toward restricted rotation about acetylenic axis
Toyota, Shinji; Iida, Taku; Kunizane, Chinatsu; Tanifuji, Naoki; Yoshida, Yukihiro; Organic & Biomolecular Chemistry 1 (2003) 2298–2302; doi:10.1039/b302016a

data_7151415
_publ_section_title
;
 Rotational isomerism involving an acetylenic carbon IV: synthesis and
 structure of bis(1,1';3',1''-terphenyl-2'-yl)ethynes: molecular design
 of sterically congested alkynes toward restricted rotation about
 acetylenic axis
;
_journal_coden_ASTM              OBCRAK
_journal_issue                   13
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              2298
_journal_page_last               2302
_journal_paper_doi               10.1039/b302016a
_journal_volume                  1
_journal_year                    2003
_chemical_formula_moiety         'C42 H34 '
_chemical_formula_sum            'C42 H34'
_chemical_formula_weight         538.73
_chemical_melting_point          226.0(10)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2003-05-08
_audit_creation_method           'by CrystalStructure v3.10'
_cell_angle_alpha                90
_cell_angle_beta                 101.243(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5516(6)
_cell_length_b                   26.343(2)
_cell_length_c                   11.8322(9)
_cell_measurement_reflns_used    2305
_cell_measurement_temperature    213.1
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.1
_cell_volume                     3225.8(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEPIII
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.8161
_diffrn_measured_fraction_theta_max 0.8171
_diffrn_measurement_device_type  'Rigaku RAXIS-IV'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10208
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.05
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1144.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       455.4(8)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6097
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0016Fo^2^ + 1.0000\s^2^(Fo) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                4149
_reflns_number_total             6120
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b302016a.txt
_cod_data_source_block           test
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '225-227' was changed to '226.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        3225.7(4)
_cod_original_formula_sum        'C42 H34 '
_cod_database_code               7151415