First hyperpolarizability of some nonconjugated donor?acceptor 3D molecules: noncentrosymmetric crystal through conformational flexibility
Srinivas, K.; Sitha, Sanyasi; Rao, V. Jayathirtha; Bhanuprakash, K.; Ravikumar, K.; Anthony, S. Philip; Radhakrishnan, T. P.; Journal of Materials Chemistry 15 (2005) 965–; doi:10.1039/b414311f

data_7203691
_publ_section_title
;
 First hyperpolarizability of some nonconjugated donor?acceptor 3D
 molecules: noncentrosymmetric crystal through conformational
 flexibility
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              965
_journal_paper_doi               10.1039/b414311f
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'C24 H21 F3 N6'
_chemical_formula_weight         450.47
_chemical_name_common            2,4,6-tris(4-fluorobenzylamino)-1,3,5-triazine
_chemical_name_systematic
;
2,4,6-tris(4-fluorobenzylamino)-1,3,5-triazine
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0367(11)
_cell_length_b                   20.9059(18)
_cell_length_c                   8.6999(8)
_cell_measurement_reflns_used    3086
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.693
_cell_measurement_theta_min      2.534
_cell_volume                     2189.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003) '
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       '\w scan'
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12595
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.120
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         2719
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.1105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                1924
_reflns_number_total             2719
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b414311f.txt
_cod_data_source_block           hr04
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               7203691