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_1508262
_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         '2(C34 H25 N2), 2(C3 H6 O), 2(B F4), H2 O'
_chemical_formula_sum            'C37 H32 B F4 N2 O1.5'
_chemical_formula_weight         615.46
_chemical_name_common            B_PP
_chemical_name_systematic        py-DPH2PH2(BF4)(H2O)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Jun 17 16:10:17 2010'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.651(3)
_cell_length_b                   15.895(3)
_cell_length_c                   27.762(6)
_cell_measurement_temperature    123(2)
_cell_volume                     6330(2)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_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      123(1)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            78261
_diffrn_reflns_theta_full        29.56
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.523
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         17252
_refine_ls_number_restraints     683
_refine_ls_restrained_S_all      1.506
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                13001
_reflns_number_total             17252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp3043158_si_002.cif
_cod_data_source_block           py_DPH2Ph2
_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 2.4.2 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_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C37 H32 B F4 N2 O1.50'
_cod_database_code               1508262