Synthesis, structure, thermal and non-linear optical properties of <small>L</small>-argininium hydrogen selenite
de Matos Gomes, E.; Nogueira, E.; Fernandes, I.; Belsley, M.; Paixão, J. A.; Matos Beja, A.; Ramos Silva, M.; Martín-Gil, J.; Martín-Gil, F.; Mano, J. F.; Acta Crystallographica Section B 57 (2001) 828–832; doi:10.1107/S0108768101009880

data_2103749
_publ_section_title
;
 Synthesis, structure, thermal and non-linear optical properties of
 <small>L</small>-argininium hydrogen selenite
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              828
_journal_page_last               832
_journal_paper_doi               10.1107/S0108768101009880
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C6 H15 N4 O2 1+, H Se O3 1-, 0.1525(H2 O)'
_chemical_formula_sum            'C6 H16.305 N4 O5.1525 Se'
_chemical_formula_weight         305.93
_chemical_name_systematic
;
 L-argininium hydrogenselenite
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.493(5)
_cell_length_b                   5.1624(13)
_cell_length_c                   9.730(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.43
_cell_measurement_theta_min      5.51
_cell_volume                     1124.3(6)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'profile data from \w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0187
_diffrn_reflns_av_sigmaI/netI    .0199
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5336
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         3.64
_diffrn_standards_decay_%        1.34
_diffrn_standards_interval_count 180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.357
_exptl_absorpt_correction_T_max  .432
_exptl_absorpt_correction_T_min  .251
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
 North et al. (1968).  Acta Cryst A24, 351-359.
;
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             622.1
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .25
_refine_diff_density_max         .331
_refine_diff_density_min         -.512
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .013(8)
_refine_ls_extinction_coef       .0046(6)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2674
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          .0249
_refine_ls_R_factor_gt           .0223
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.2447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0598
_reflns_number_gt                2542
_reflns_number_total             2674
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na0124.cif
_cod_data_source_block           argin
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C6 H16.305 N4 O5.1525 Se1'
_cod_database_code               2103749
_cod_database_fobs_code          2103749