Synthesis, growth and characterization of 4-bromo-4′-nitrobenzylidene aniline (BNBA): a novel nonlinear optical material with a (3+1)-dimensional incommensurately modulated structure
Subashini, Ashokkumar; Leela, Sundararaman; Ramamurthi, Kandasamy; Arakcheeva, Alla; Stoeckli-Evans, Helen; Petříček, Vaclav; Chapuis, Gervais; Pattison, Philip; Reji, Philip; CrystEngComm 15 (2013) 2474–; doi:10.1039/c3ce26663j

data_7238825
_publ_section_title
;
 Synthesis, growth and characterization of
 4-bromo-4&#x2032;-nitrobenzylidene aniline (BNBA): a novel nonlinear
 optical material with a (3+1)-dimensional incommensurately modulated
 structure
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2474
_journal_paper_doi               10.1039/c3ce26663j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C13 H9 Br1 N2 O2'
_chemical_formula_sum            'C13 H9 Br N2 O2'
_chemical_formula_weight         305.12
_chemical_melting_point          436
_chemical_name_common            '4-bromo-4'nitrobenzylidene aniline'
_chemical_name_systematic        ' 4-bromo-4'nitrobenzylidene aniline'
_space_group_IT_number           5
_space_group_name_Hall           'A 2y'
_space_group_name_H-M_alt        'A 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'A 2y'
_symmetry_space_group_name_H-M   'A 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.783(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6408(9)
_cell_length_b                   16.2706(10)
_cell_length_c                   7.5669(7)
_cell_measurement_reflns_used    9117
_cell_measurement_temperature    290
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.02
_cell_volume                     1224.83(18)
_computing_cell_refinement       unknown
_computing_data_collection       unknown
_computing_data_reduction        unknown
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      290
_diffrn_detector_area_resol_mean 'MAR345 IP'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'MAR research'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9117
_diffrn_reflns_theta_full        26.26
_diffrn_reflns_theta_max         26.26
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    3.229
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       irregular
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.16
_refine_ls_abs_structure_details
' 1226 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.01(1)
_refine_ls_extinction_coef       57.97(2)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.66
_refine_ls_goodness_of_fit_ref   1.31
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2557
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.0489
_refine_ls_shift/su_mean         0.0082
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0302
_refine_ls_wR_factor_ref         0.0312
_reflns_number_gt                1555
_reflns_number_total             2557
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c3ce26663j.txt
_cod_data_source_block           A1-290K
_cod_original_cell_volume        1224.83(17)
_cod_original_formula_sum        'C13 H9 Br1 N2 O2'
_cod_database_code               7238825