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_7238826
_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         305.1
_chemical_melting_point          436
_chemical_name_common            BNBA
_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'
_space_group_ssg_name            A2(\a0\g)0
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 110.709(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5217(10)
_cell_length_b                   16.2535(16)
_cell_length_c                   7.4403(7)
_cell_modulation_dimension       1
_cell_volume                     1190.2(2)
_computing_cell_refinement       unknown
_computing_data_collection       unknown
_computing_data_reduction        unknown
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       STOE
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       IPDS
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18324
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.7024
_exptl_crystal_description       irregular
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.30
_refine_ls_abs_structure_details
' 3212 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.01(1)
_refine_ls_extinction_coef       4000(1000)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.01
_refine_ls_goodness_of_fit_ref   1.76
_refine_ls_number_constraints    36
_refine_ls_number_parameters     194
_refine_ls_number_reflns         6701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.0364
_refine_ls_shift/su_mean         0.0066
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0471
_reflns_number_gt                4686
_reflns_number_total             6701
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c3ce26663j.txt
_cod_data_source_block           A1-173K
_cod_original_formula_sum        'C13 H9 Br1 N2 O2'
_cod_database_code               7238826