Quadratic and cubic nonlinear optical properties of salts of diquat-based chromophores with diphenylamino substituents.
Coe, Benjamin J.; Fielden, John; Foxon, Simon P.; Helliwell, Madeleine; Brunschwig, Bruce S.; Asselberghs, Inge; Clays, Koen; Olesiak, Joanna; Matczyszyn, Katarzyna; Samoc, Marek; The journal of physical chemistry. A 114 (2010) 12028–12041; doi:10.1021/jp106473e

data_1502733
_publ_section_title
;
 Quadratic and cubic nonlinear optical properties of salts of diquat-based
 chromophores with diphenylamino substituents.
;
_journal_issue                   45
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              12028
_journal_page_last               12041
_journal_paper_doi               10.1021/jp106473e
_journal_volume                  114
_journal_year                    2010
_chemical_formula_moiety
'C36 H33 N3, 0.5(C4 H10 O), 2(F6 P), 0.25(C2 H3 N)'
_chemical_formula_sum            'C38.5 H38.75 F12 N3.25 O0.5 P2'
_chemical_formula_weight         844.92
_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                106.539(4)
_cell_angle_beta                 99.424(4)
_cell_angle_gamma                96.092(4)
_cell_formula_units_Z            2
_cell_length_a                   8.0652(19)
_cell_length_b                   13.810(3)
_cell_length_c                   20.684(5)
_cell_measurement_reflns_used    856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.89
_cell_measurement_theta_min      2.59
_cell_volume                     2150.1(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1129
_diffrn_reflns_av_sigmaI/netI    0.1566
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8262
_diffrn_reflns_theta_full        19.78
_diffrn_reflns_theta_max         19.78
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             869
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         3865
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.0958
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s\^2\^(Fo\^2\^)+(0.1262P)\^2\^+0.0000P] 
where P=(Fo\^2\^+2Fc\^2\^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2297
_refine_ls_wR_factor_ref         0.2637
_reflns_number_gt                2157
_reflns_number_total             3865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp106473e_si_002.cif
_cod_data_source_block           8.0.5Et2O.0.25MeCN
_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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C38.50 H38.75 F12 N3.25 O0.50 P2'
_cod_database_code               1502733