Side Group Interactions in a Polydiacetylene Single Crystal
James L. Foley; Lian Li; Daniel J. Sandman; Michael J. Vela; Bruce M. Foxman; Rick Albro; Craig J. Eckhardt; Journal of the American Chemical Society 121 (1999) 7262–7263; doi:10.1021/ja990436i

data_4116480
_publ_section_title
;
 Side Group Interactions in a Polydiacetylene Single Crystal
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7262
_journal_page_last               7263
_journal_paper_doi               10.1021/ja990436i
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source
;
?
;
_chemical_formula_moiety         'C30 H24 N6'
_chemical_formula_sum            'C30 H24 N6'
_chemical_formula_weight         468.56
_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
_audit_creation_date             99-02-02
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                81.28(3)
_cell_angle_beta                 82.871(19)
_cell_angle_gamma                83.31(2)
_cell_formula_units_Z            1
_cell_length_a                   4.9976(9)
_cell_length_b                   10.802(4)
_cell_length_c                   12.494(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      46
_cell_measurement_theta_min      40
_cell_volume                     658.2(3)
_computing_cell_refinement       'CAD4-EXPRESS (Straver, 1992)'
_computing_data_collection       'CAD4-EXPRESS (Straver, 1992)'
_computing_data_reduction
;
MolEN (Fair, C. K., 1990)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  '  Enraf-nonius CAD4 '
_diffrn_measurement_method       \wA
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3007
_diffrn_reflns_theta_max         74.33
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  7200s
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.54
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '\y scan,(North et al, 1968)'
_exptl_crystal_colour            ' violet '
_exptl_crystal_density_diffrn    1.18
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             246.63
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.51
_refine_ls_extinction_coef       50.3(49)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   0.9666
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         1905
_refine_ls_R_factor_obs          0.0652
_refine_ls_shift/su_max          0.201310
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 3.26 3.33 1.53
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0860
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              15
_reflns_limit_l_min              -15
_reflns_number_observed          1905
_reflns_number_total             2687
_reflns_observed_criterion       >1.96\s(I)
_cod_data_source_file            ja990436i_1.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'triclinic ' changed to 'triclinic'
according to the built-in table from CIF Core 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 

2020-12-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        658.24
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_moiety     ' C15 H12 N3 '
_cod_original_formula_sum        ' C15 H12 N3 '
_cod_original_formula_units_Z    1.00
_cod_original_formula_weight     234.28
_cod_database_code               4116480