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_7204248
_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        synthetic
_chemical_formula_moiety         ' C28 H18 N8 '
_chemical_formula_sum            'C28 H18 N8'
_chemical_formula_weight         466.508
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             98-12-08
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 94.771(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6365(5)
_cell_length_b                   15.3853(12)
_cell_length_c                   9.7993(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1147.33(14)
_diffrn_ambient_temperature      293
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1866
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        2.07
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan'
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' nothing special '
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.13
_refine_ls_extinction_coef       81.4(188)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.1861
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1077
_refine_ls_R_factor_obs          0.0386
_refine_ls_shift/esd_max         0.000139
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.0401
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_observed          1077
_reflns_number_total             1750
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            b107751a.txt
_cod_data_source_block           FH797A
_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:

'_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 
;
_cod_original_cell_volume        1147.3(1)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        ' C28 H18 N8 '
_cod_database_code               7204248