Solid state synthesis, structural, physicochemical and optical properties of an inter-molecular compound: 2-hydroxy-1, 2-diphenylethanone-4-nitro-o-phenylenediamine system
Rai, U.S.; Singh, Manjeet; Rai, R.N.; Journal of Solid State Chemistry 253 (2017) 63–72; doi:10.1016/j.jssc.2017.05.030

data_1560385
_publ_section_title
;
 Solid state synthesis, structural, physicochemical and optical properties
 of an inter-molecular compound: 2-hydroxy-1,
 2-diphenylethanone-4-nitro-o-phenylenediamine system
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              63
_journal_page_last               72
_journal_paper_doi               10.1016/j.jssc.2017.05.030
_journal_volume                  253
_journal_year                    2017
_chemical_formula_sum            'C20 H15 N3 O2'
_chemical_formula_weight         329.35
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.564(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.306(3)
_cell_length_b                   7.0701(6)
_cell_length_c                   16.1304(15)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.981
_cell_measurement_theta_min      0.977
_cell_volume                     3312.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_method       none
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13900
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         3.16
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .22
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+4.1760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1796
_reflns_number_gt                2367
_reflns_number_total             3924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            mmc1.cif
_cod_data_source_block           bnnopda
_cod_original_cell_volume        3312.8(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C20 H15 N3 O2 '
_cod_database_code               1560385