Synthesis, growth, spectral studies, first-order molecular hyperpolarizability and Hirshfeld surface analysis of isonicotinohydrazide single crystals
Meenatchi, V.; Meenakshisundaram, SP.; RSC Adv.  (2015) –; doi:10.1039/C5RA08454G

data_7221559
_publ_section_title
;
 Synthesis, growth, spectral studies, first-order molecular
 hyperpolarizability and Hirshfeld surface analysis of
 isonicotinohydrazide single crystals
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA08454G
_journal_year                    2015
_chemical_formula_sum            'C19 H18 F N3 O3'
_chemical_formula_weight         355.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                75.1390(10)
_cell_angle_beta                 74.865(2)
_cell_angle_gamma                88.181(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6739(4)
_cell_length_b                   9.7386(4)
_cell_length_c                   11.1516(5)
_cell_measurement_temperature    293(2)
_cell_volume                     878.28(7)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15680
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.165
_exptl_absorpt_coefficient_mu    0.100
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.131
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       0.021(3)
_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   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3108
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+0.2106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1124
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2579
_reflns_number_total             3108
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra08454g2.cif
_cod_data_source_block           PFB
_cod_database_code               7221559
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.971
_shelxl_version_number           2013-4
_shelx_res_checksum              43405
_shelx_hkl_checksum              96630