1,4-Bis(triisopropylsilyl)buta-1,3-diyne and 1,4-bis(biphenyl-4-yl)buta-1,3-diyne
Constable, Edwin C.; Gusmeroli, Deborah; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Silvia; Acta Crystallographica Section C 62 (2006) o505–o509; doi:10.1107/S0108270106025157

data_2015493
_publ_section_title
;
 1,4-Bis(triisopropylsilyl)buta-1,3-diyne and
 1,4-bis(biphenyl-4-yl)buta-1,3-diyne
;
_journal_coeditor_code           GG3022
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o505
_journal_page_last               o509
_journal_paper_doi               10.1107/S0108270106025157
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C28 H18'
_chemical_formula_moiety         'C28 H18'
_chemical_formula_sum            'C28 H18'
_chemical_formula_weight         354.45
_chemical_name_systematic
;
1,4-bis(biphenyl-4-yl)buta-1,3-diyne
;
_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
_audit_creation_method           CRYSTALS_ver_12.83
_cell_angle_alpha                90
_cell_angle_beta                 91.2833(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6723(2)
_cell_length_b                   11.0320(3)
_cell_length_c                   26.0094(7)
_cell_measurement_reflns_used    10543
_cell_measurement_temperature    173
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1
_cell_volume                     1914.04(9)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            21205
_diffrn_reflns_theta_full        30.114
_diffrn_reflns_theta_max         30.114
_diffrn_reflns_theta_min         1.566
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2992
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.003514
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = modified Sheldrick (Reference?),
w = 1/[\s^2^(F^2^) + (0.03P)^2^], where P = [max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0576
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0474
_reflns_number_gt                2992
_reflns_number_total             5625
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3022.cif
_cod_data_source_block           II
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015493
_cod_database_fobs_code          2015493