Experimental Electron Density Study of the Supramolecular Aggregation between 4,4'-dipyridyl-N,N'-dioxide and 1,4-diiodotetrafluorobenzene at 90K
Riccardo Bianchi; Alessandra Forni; Tullio Pilati; Acta Crystallographica, Section B 60 (2004) 559–568; doi:10.1107/S0108768104014557

data_2102614
_publ_section_title
; Experimental Electron Density Study of the Supramolecular
Aggregation between 4,4'-dipyridyl-N,N'-dioxide and
1,4-diiodotetrafluorobenzene at 90K
;
_journal_date_accepted           2004-06-14
_journal_date_recd_electronic    2004-02-12
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              559
_journal_page_last               568
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768104014557
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         '(C10 H8 N2 O2), (C6 I2 F4)'
_chemical_formula_sum            'C16 H8 F4 I2 N2 O2'
_chemical_formula_weight         590.04
_chemical_name_systematic
;
bi-(4-pyridyl-N-oxide).1,4-diiodo-2,3,5,6-tetrafluorobenzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.180(5)
_cell_angle_beta                 98.946(5)
_cell_angle_gamma                102.349(5)
_cell_formula_units_Z            1
_cell_length_a                   4.2279(10)
_cell_length_b                   8.009(2)
_cell_length_c                   13.569(3)
_cell_measurement_reflns_used    8425
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      59.47
_cell_measurement_theta_min      2.76
_cell_volume                     430.91(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP III ( Burnett&Johnson, 1996)'
_computing_publication_material  'PARST (Nardelli, 1995)'
_computing_structure_refinement
;
VALRAY (Stewart & Spackman, 1983; Stewart, Spackman & Flensburg, 2001)
;
_computing_structure_solution    'SIR-92, (Altomare et al., 1994)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            53777
_diffrn_reflns_theta_full        60.09
_diffrn_reflns_theta_max         60.09
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    3.704
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 1997'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         12579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0272
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0504
_reflns_number_gt                12122
_reflns_number_total             12612
_reflns_threshold_expression     >0
_cod_data_source_file            bs5005.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               2102614