Development of supramolecular structure through alkylation of pendant pyridyl functionality
Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Phillips, David; Raithby, Paul R.; Schofield, Emma; Sparr, Emma; Tocher, Derek A.; Zehnder, Margareta; Zimmermann, Yves; Journal of the Chemical Society, Dalton Transactions  (2000) 2219–; doi:10.1039/b000940g

data_7009430
_publ_section_title
;
 Development of supramolecular structure through alkylation of pendant
 pyridyl functionality
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2219
_journal_paper_doi               10.1039/b000940g
_journal_year                    2000
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C20 H14 N4 '
_chemical_formula_sum            'C20 H14 N4'
_chemical_formula_weight         310.36
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_date             99-09-07
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1385(3)
_cell_length_b                   11.4375(5)
_cell_length_c                   12.1929(5)
_cell_measurement_reflns_used    33912
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      0.998
_cell_volume                     1553.33(10)
_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  0.01
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2588
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' none '
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_description       ' box '
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   0.8204
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1202
_refine_ls_R_factor_obs          0.0532
_refine_ls_shift/esd_max         0.000233
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.0447
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_observed          1202
_reflns_number_total             1361
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            b000940g.txt
_cod_data_source_block           CompoundI
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic ' changed to 'orthorhombic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'NONE' changed to
'none' according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1553.34
_cod_original_sg_symbol_H-M      'P b c n '
_cod_original_formula_sum        ' C20 H14 N4 '
_cod_database_code               7009430