Synthesis, structure, characterization and theoretical studies of NLO active furan-2-carbohydrazide monohydrate derivative single crystals
Meenatchi, V.; Agilandeshwari, R.; Meenakshisundaram, SP.; RSC Adv.  (2015) –; doi:10.1039/C5RA07936E

data_7221776
_publ_section_title
;
 Synthesis, structure, characterization and theoretical studies of NLO
 active furan-2-carbohydrazide monohydrate derivative single crystals
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA07936E
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C15 H16 N2 O2, H2 O'
_chemical_formula_sum            'C15 H18 N2 O3'
_chemical_formula_weight         274.32
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/cc144rmn
_audit_creation_date             2015-08-03T12:57:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-08-03 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.715(2)
_cell_length_b                   12.331(5)
_cell_length_c                   24.742(11)
_cell_measurement_temperature    273.15
_cell_volume                     1438.5(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.033
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14732
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.65
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_density_diffrn    1.2665
_exptl_crystal_description       needle
_exptl_crystal_F_000             584.2975
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.1886
_refine_diff_density_min         -0.2079
_refine_diff_density_rms         0.0454
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0E1(3)
_refine_ls_goodness_of_fit_ref   1.0783
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0783
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.2464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.996
_reflns_number_gt                2399
_reflns_number_total             2806
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5ra07936e2.cif
_cod_data_source_block           rc196
_cod_original_cell_volume        1438.6(11)
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               7221776