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_7009431
_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         ' C27 H21 N4 * PF6 '
_chemical_formula_sum            'C27 H21 F6 N4 P'
_chemical_formula_weight         546.45
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             99-10-06
_audit_creation_method           CRYSTALS
_cell_angle_alpha                110.415(2)
_cell_angle_beta                 94.794(2)
_cell_angle_gamma                107.592(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1186(3)
_cell_length_b                   10.4515(2)
_cell_length_c                   13.5992(5)
_cell_measurement_reflns_used    12145
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      0.998
_cell_volume                     1255.73(7)
_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       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12145
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.17
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' none '
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_description       ' box '
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.46
_refine_ls_extinction_coef       316.4(620)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   0.9290
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3180
_refine_ls_R_factor_obs          0.0623
_refine_ls_shift/esd_max         0.003702
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.0812
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              11
_reflns_limit_k_min              -12
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_observed          3180
_reflns_number_total             4400
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            b000940g.txt
_cod_data_source_block           es133
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
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        1255.74
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C27 H21 N4 P1 F6 '
_cod_database_code               7009431