Semi-organic salts of aniline with inorganic acids: prospective materials for the second harmonic generation
Matulková, Irena; Cihelka, Jaroslav; Fejfarová, Karla; Dušek, Michal; Pojarová, Michaela; Vaněk, Přemysl; Kroupa, Jan; Šála, Michal; Krupková, Radmila; Němec, Ivan; CrystEngComm 13 (2011) 4131–; doi:10.1039/c1ce05170a

data_7206000
_publ_section_title
;
 Semi-organic salts of aniline with inorganic acids: prospective
 materials for the second harmonic generation
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4131
_journal_paper_doi               10.1039/c1ce05170a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         '2(C6 H8 N), O4 Se, 2(H2 O)'
_chemical_formula_sum            'C12 H20 N2 O6 Se'
_chemical_formula_weight         367.26
_chemical_name_common            'Anilinium(1+) selenate dihydrate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'Jana2006 Version : 08/12/2009'
_cell_angle_alpha                90
_cell_angle_beta                 98.053(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4120(9)
_cell_length_b                   9.0979(7)
_cell_length_c                   17.819(2)
_cell_measurement_reflns_used    1966
_cell_measurement_temperature    295
_cell_measurement_theta_max      29.4196
_cell_measurement_theta_min      3.1293
_cell_volume                     1510.8(3)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       'CrysAlisPro (Oxford diffraction, 2010)'
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'Diamond (Brandenburg & Putz, 2005)'
_computing_publication_material  Jana2006
_computing_structure_refinement
'Jana2006 (Pet\<r\'i\<cek, Du\<sek & Palatinus, 2006)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_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  0.127
_diffrn_reflns_av_sigmaI/netI    0.2186
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8240
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Oxford diffraction, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    2.511
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction (2010)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.27
_refine_ls_goodness_of_fit_ref   0.92
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    34
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.0042
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                788
_reflns_number_total             1915
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c1ce05170a.txt
_cod_data_source_block           an2SeO42H2O
_cod_database_code               7206000