UV Absorbing Zwitterionic Pyridinium-Tetrazolate. Exceptional Transparency/Optical Nonlinearity Tradeoff
Luca Beverina; Alessandro Sanguineti; Glauco Battagliarin; Riccardo Ruffo; Dominique Roberto; Stefania Righetto; Raffaella Soave; Leonardo Lo Presti; Renato Ugo; Giorgio Pagani; Chem.Commun. 47 (2011) 292–; doi:10.1039/c0cc01652g

data_7105748
_publ_section_title
;
 UV Absorbing Zwitterionic Pyridinium-Tetrazolate. Exceptional
 Transparency/Optical Nonlinearity Tradeoff
;
_journal_name_full               Chem.Commun.
_journal_page_first              292
_journal_paper_doi               10.1039/c0cc01652g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C7 H7 N5'
_chemical_formula_sum            'C7 H7 N5'
_chemical_formula_weight         161.18
_chemical_melting_point          547
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-11-04
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.360(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5257(10)
_cell_length_b                   10.8919(11)
_cell_length_c                   7.0298(7)
_cell_measurement_reflns_used    1012
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.566
_cell_measurement_theta_min      2.766
_cell_volume                     764.91(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS Smart'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4877
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9063
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS-2007/4
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.1800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                623
_reflns_number_total             878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC01652G.TXT
_cod_data_source_block           LBZW01
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      c_2/c
_cod_database_code               7105748