Interaction between an oxygen and an alkynyl-carbon atom in 1-(2-nitrophenyl)-4-phenylbutadiyne
Hanne Skov Bengaard; Sine Larsen; Henning Osholm Sørensen; Kathryn J. Robinson; John D. Wallis; Acta Crystallographica Section C 55 (1999) 106–108; doi:10.1107/S0108270198010853

data_2008093
_publ_section_title
;
 Interaction between an oxygen and an alkynyl-carbon atom in
 1-(2-nitrophenyl)-4-phenylbutadiyne
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              106
_journal_page_last               108
_journal_paper_doi               10.1107/S0108270198010853
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C16 H9 N O2'
_chemical_formula_structural     (C6H5)CCCC(C6H4NO2)
_chemical_formula_sum            'C16 H9 N O2'
_chemical_formula_weight         247.24
_chemical_melting_point          433
_chemical_name_systematic
;
 1-(2-nitrophenyl)-4-phenylbutadiyne
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.532(5)
_cell_length_b                   13.278(2)
_cell_length_c                   23.7103(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    122.0(5)
_cell_measurement_theta_max      43.190
_cell_measurement_theta_min      35.469
_cell_volume                     2371.3(16)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express (Enraf-Nonius, 1994)'
_computing_data_reduction        'DREADD (Blessing, 1987)'
_computing_molecular_graphics    'ORTEPIII (Johnson and Burnett, 1996)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6580
_diffrn_reflns_theta_max         74.89
_diffrn_reflns_theta_min         3.73
_diffrn_standards_decay_%        4.0
_diffrn_standards_interval_time  166.7
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    '1.385 (measured at 122 K)'
_exptl_crystal_density_meas      1.305
_exptl_crystal_density_meas_temp 295
_exptl_crystal_density_method    'flotation in aqueous KI'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.236
_refine_ls_extinction_coef       0.0041(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   3.456
_refine_ls_goodness_of_fit_obs   3.572
_refine_ls_hydrogen_treatment
; H atoms were refined freely with individual
isotropic displacement parameters
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.456
_refine_ls_restrained_S_obs      3.572
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_obs          0.0364
_refine_ls_shift/esd_max         0.017
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0888
_refine_ls_wR_factor_obs         0.0885
_reflns_number_observed          2249
_reflns_number_total             2404
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ln1068.cif
_cod_data_source_block           fh374
_cod_depositor_comments
;
The following automatic conversions were performed:

Tag '_exptl_crystal_density_meas' value '1.305 (measured at 295 K)'
was modified to '1.305'. New tag '_exptl_crystal_density_meas_temp'
was created. The value of new tag set to - '295'.

Automatic conversion script
Id: cif_fix_values 3130 2015-03-20 13:55:49Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2008093