Synthesis, characterisation and structure–property analysis of derivatives of the non-linear optical material 5-nitro-N-(1-phenylethyl)pyridin-2-amine
Langley, Philip J.; Bailey, Ray T.; Cruickshank, Frank R.; Kennedy, Alan R.; Lochran, Stephen; Pugh, David; Sherwood, John N.; Viikki, Anna; Wallis, John D.; Journal of Materials Chemistry 11 (2001) 1047–; doi:10.1039/b008124h

data_7204937
_publ_section_title
;
 Synthesis, characterisation and structure--property analysis of
 derivatives of the non-linear optical material
 5-nitro-N-(1-phenylethyl)pyridin-2-amine
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1047
_journal_paper_doi               10.1039/b008124h
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C14 H15 N3 O2'
_chemical_formula_weight         257.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 91.149(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9781(11)
_cell_length_b                   22.337(4)
_cell_length_c                   8.3899(12)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.52
_cell_measurement_theta_min      20.86
_cell_volume                     1307.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  AFC7S
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0106
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3401
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+0.4067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                2253
_reflns_number_total             3159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008124h.txt
_cod_data_source_block           racemic_compound_2
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7204937