Double cone of eigendirections in optically active ethylenediammonium selenate crystals
Martin, Alexander T.; Nichols, Shane M.; Li, Sichao; Tan, Melissa; Kahr, Bart; Journal of Applied Crystallography 50 (2017) 1117–1124; doi:10.1107/S1600576717007865

data_2300629
_publ_section_title
;
 Double cone of eigendirections in optically active ethylenediammonium
 selenate crystals
;
_journal_coeditor_code           TO5159
_journal_issue                   4
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1117
_journal_page_last               1124
_journal_paper_doi               10.1107/S1600576717007865
_journal_volume                  50
_journal_year                    2017
_chemical_formula_sum            'C2 H10 N2 O4 Se'
_chemical_formula_weight         205.08
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1352(4)
_cell_length_b                   6.1352(4)
_cell_length_c                   18.1726(12)
_cell_measurement_temperature    300(2)
_cell_volume                     684.03(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11625
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.940
_diffrn_reflns_theta_min         3.505
_exptl_absorpt_coefficient_mu    5.443
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_F_000             408
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.919
_refine_ls_abs_structure_details
;
 Flack x determined using 320 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         1050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.0547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0557
_reflns_number_gt                961
_reflns_number_total             1050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            to5159sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2300629.cif.'
_cod_original_cell_volume        684.03(10)
_cod_database_code               2300629
_cod_database_fobs_code          2300629
_shelx_hkl_checksum              45143
_shelx_res_checksum              42100