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_7204249
_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         ' 2(C29 H19 N7) '
_chemical_formula_sum            'C58 H38 N14'
_chemical_formula_weight         465.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             00-01-19
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 92.8582(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.4955(1)
_cell_length_b                   27.5691(3)
_cell_length_c                   17.9795(2)
_cell_measurement_reflns_used    51112
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     4700.86(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51112
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.58
_refine_ls_extinction_coef       433.7(1668)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   0.8836
_refine_ls_number_parameters     991
_refine_ls_number_reflns         10909
_refine_ls_R_factor_obs          0.0522
_refine_ls_shift/esd_max         0.000756
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.0805
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              32
_reflns_limit_k_min              -32
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_observed          10909
_reflns_number_total             16190
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            b107751a.txt
_cod_data_source_block           fh820a
_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_cell_volume        4700.86
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        ' 2(C29 H19 N7) '
_cod_database_code               7204249