Investigation of the thermal and conductive properties of oxalic acid salts with planar and undulating proton-conducting layers
Widelicka, Małgorzata; Ławniczak, Paweł; Pietraszko, Adam; Pogorzelec-Glaser, Katarzyna; Łapiński, Andrzej; CrystEngComm 22 (2020) 2031–2041; doi:10.1039/C9CE01397K

data_7239796
_publ_section_title
;
 Investigation of the thermal and conductive properties of oxalic acid
 salts with planar and undulating proton-conducting layers
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2031
_journal_page_last               2041
_journal_paper_doi               10.1039/C9CE01397K
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C4 H5 N3 O4'
_chemical_formula_weight         159.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-27 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                109.170(8)
_cell_angle_beta                 93.810(7)
_cell_angle_gamma                103.285(7)
_cell_formula_units_Z            2
_cell_length_a                   5.6000(5)
_cell_length_b                   7.2286(6)
_cell_length_c                   8.4078(8)
_cell_measurement_reflns_used    6732
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      60.08
_cell_measurement_theta_min      3
_cell_volume                     309.12(5)
_computing_cell_refinement       'CRYSALISPRO 1.171.38.43'
_computing_data_collection       'CRYSALISPRO 1.171.38.43'
_computing_data_reduction        'CRYSALISPRO 1.171.38.43'
_computing_molecular_graphics    'DIAMOND 3.2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'RIGAKU oXFOR DIFFRACTION'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6732
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.038
_diffrn_reflns_theta_min         2.596
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  1.00121
_exptl_absorpt_correction_T_min  0.75438
_exptl_absorpt_correction_type   'EMPIRICAL CORRECTION'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       UNSHAPED
_exptl_crystal_F_000             164
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.054
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0539P)^2^+0.0505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1261
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1112
_reflns_number_total             1644
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01397k2.cif
_cod_data_source_block           sztr2
_cod_depositor_comments
;Adding full bibliography for 7239796.cif.

 Adding full bibliography for 7239796.cif.
;
_cod_database_code               7239796
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              58143