A mixed molecular salt of lithium and sodium breaks the Hume-Rothery rules for solid solutions
Lestari, Monica; Lusi, Matteo; Chemical Communications  (2019) –; doi:10.1039/C8CC09850F

data_7122923
_publ_section_title
;
 A mixed molecular salt of lithium and sodium breaks the Hume-Rothery
 rules for solid solutions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC09850F
_journal_year                    2019
_chemical_formula_sum            'C5 H5 Li0.4 N2 Na0.6 O5'
_chemical_formula_weight         189.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-18 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.35(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.543(5)
_cell_length_b                   18.058(8)
_cell_length_c                   10.517(12)
_cell_measurement_reflns_used    643
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      4
_cell_volume                     672.3(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1200
_diffrn_reflns_av_unetI/netI     0.1436
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2684
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        61.437
_diffrn_reflns_theta_max         61.437
_diffrn_reflns_theta_min         4.869
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_T_max  0.7520
_exptl_absorpt_correction_T_min  0.3110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_description       needle
_exptl_crystal_F_000             387
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.008(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         981
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.2301
_refine_ls_R_factor_gt           0.1123
_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^)+(0.1269P)^2^+4.0069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2684
_refine_ls_wR_factor_ref         0.3452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                415
_reflns_number_total             981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc09850f2.cif
_cod_data_source_block           LiNaIOR2
_cod_original_cell_volume        672.3(12)
_cod_original_formula_sum        'C5 H5 Li0.40 N2 Na0.60 O5'
_cod_database_code               7122923
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.718
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              84468