Tictoid expanded pyridiniums: assessing structural, electrochemical, electronic, and photophysical features.
Fortage, Jérôme; Tuyèras, Fabien; Peltier, Cyril; Dupeyre, Grégory; Calboréan, Adrian; Bedioui, Fethi; Ochsenbein, Philippe; Puntoriero, Fausto; Campagna, Sebastiano; Ciofini, Ilaria; Lainé, Philippe P; The journal of physical chemistry. A 116 (2012) 7880–7891; doi:10.1021/jp3043158

data_1508263
_publ_section_title
;
 Tictoid expanded pyridiniums: assessing structural, electrochemical,
 electronic, and photophysical features.
;
_journal_issue                   30
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              7880
_journal_page_last               7891
_journal_paper_doi               10.1021/jp3043158
_journal_volume                  116
_journal_year                    2012
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C38 H30 N2, 2(F6 P)'
_chemical_formula_sum            'C38 H30 F12 N2 P2'
_chemical_formula_weight         804.58
_chemical_name_common            F_Q_XT
_chemical_name_systematic        'MedBQNTH2 2(PF6)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             'Oct 15 17:47:33 2010'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.32(3)
_cell_angle_beta                 100.04(3)
_cell_angle_gamma                96.16(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9250(16)
_cell_length_b                   16.055(3)
_cell_length_c                   17.098(3)
_cell_measurement_reflns_used    89508
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.986
_cell_measurement_theta_min      0.998
_cell_volume                     1912.8(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.857
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.09258
_diffrn_orient_matrix_UB_12      0.01063
_diffrn_orient_matrix_UB_13      -0.09176
_diffrn_orient_matrix_UB_21      -0.02956
_diffrn_orient_matrix_UB_22      -0.03352
_diffrn_orient_matrix_UB_23      -0.05356
_diffrn_orient_matrix_UB_31      -0.02779
_diffrn_orient_matrix_UB_32      0.03808
_diffrn_orient_matrix_UB_33      -0.04638
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.1072
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19964
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.487
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         4534
_refine_ls_number_restraints     643
_refine_ls_restrained_S_all      1.458
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_gt           0.0925
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2342
_refine_ls_wR_factor_ref         0.2593
_reflns_number_gt                2667
_reflns_number_total             4534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp3043158_si_003.cif
_cod_data_source_block           MedBQNTH2_XyTol
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

 Adding full bibliography for 1508262--1508263.cif.
;
_cod_original_cell_volume        1912.7(7)
_cod_database_code               1508263