Insights on the synthesis and organisational phenomena of twisted pyrazine–pyridine hybrids
Heirtzler, Fenton; Neuburger, Markus; Kulike, Klaus; Journal of the Chemical Society, Perkin Transactions 1  (2002) 809–; doi:10.1039/b107751a

data_7204247
_publ_section_title
;
 Insights on the synthesis and organisational phenomena of twisted
 pyrazine--pyridine hybrids
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              809
_journal_paper_doi               10.1039/b107751a
_journal_year                    2002
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C19 H13 N5 '
_chemical_formula_sum            'C19 H13 N5'
_chemical_formula_weight         311.35
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             97-11-17
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 97.615(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.8039(31)
_cell_length_b                   7.8999(9)
_cell_length_c                   11.7328(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      42
_cell_measurement_theta_min      18
_cell_volume                     3105.6(5)
_diffrn_ambient_temperature      293
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3121
_diffrn_reflns_theta_max         74.33
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        3.59
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.63
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan'
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.12
_refine_ls_extinction_coef       59.6(47)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.0995
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2469
_refine_ls_R_factor_obs          0.0382
_refine_ls_shift/esd_max         0.000375
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.0419
_reflns_limit_h_max              41
_reflns_limit_h_min              -41
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_observed          2469
_reflns_number_total             2866
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            b107751a.txt
_cod_data_source_block           FH710A
_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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        ' C19 H13 N5 '
_cod_database_code               7204247