A diaryl-terminated hexa-1,5-diyne-3,4-dione
Faust, Rüdiger; Bruhn, Clemens; Rossi, Sara; Acta Crystallographica Section C 61 (2005) o253–o255; doi:10.1107/S0108270105006426

data_2014801
_publ_section_title
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 A diaryl-terminated hexa-1,5-diyne-3,4-dione
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o253
_journal_page_last               o255
_journal_paper_doi               10.1107/S0108270105006426
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C30 H34 O2'
_chemical_formula_moiety         'C30 H34 O2'
_chemical_formula_sum            'C30 H34 O2'
_chemical_formula_weight         426.57
_chemical_melting_point          437
_chemical_name_systematic
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bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione
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_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           SHELXL97
_cell_angle_alpha                93.289(9)
_cell_angle_beta                 105.303(9)
_cell_angle_gamma                93.674(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3933(11)
_cell_length_b                   11.4531(14)
_cell_length_c                   11.9823(13)
_cell_measurement_reflns_used    11904
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      1.79
_cell_volume                     1237.1(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe, 2004)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'Please provide missing details'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15963
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9908
_exptl_absorpt_correction_T_min  0.9742
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED (Stoe, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.202
_refine_ls_extinction_coef       0.023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0663P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                3130
_reflns_number_total             4296
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1824.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2014801
_cod_database_fobs_code          2014801