Synthesis optimisation and characterisation of the organic-inorganic layered materials ZnS(m-xylylenediamine)1/2 and ZnS(p-xylylenediamine)1/2
Luberda-Durnaś, K.; Guillén, A. González; Łasocha, W.; Journal of Solid State Chemistry 238 (2016) 162–169; doi:10.1016/j.jssc.2016.03.022

data_1561505
_publ_section_title
;
 Synthesis optimisation and characterisation of the organic-inorganic
 layered materials ZnS(m-xylylenediamine)1/2 and ZnS(p-xylylenediamine)1/2
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              162
_journal_page_last               169
_journal_paper_doi               10.1016/j.jssc.2016.03.022
_journal_volume                  238
_journal_year                    2016
_chemical_absolute_configuration .
_chemical_formula_moiety         'Zn2 S2, C8 H12 N2'
_chemical_formula_sum            'C8 H12 N2 S2 Zn2'
_chemical_formula_weight         331.1
_chemical_name_common            'p-xylylenediamine zinc sulphide'
_chemical_name_systematic
; 
p-xylylenediamine zinc sulphide
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2bc 2ac'
_space_group_name_H-M_alt        'P c a b'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6018(6)
_cell_length_b                   24.829(5)
_cell_length_c                   6.2170(6)
_cell_measurement_temperature    293
_cell_volume                     1019.1(2)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  diffractometr
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    9.261
_exptl_crystal_density_diffrn    2.1579
_exptl_crystal_F_000             664
_pd_char_colour                  'light yellow'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        84.999
_pd_meas_2theta_range_min        5.008
_pd_meas_number_of_points        4788
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        84.999
_pd_proc_2theta_range_min        10.005
_pd_proc_ls_background_function
'Manual background combined with 15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0282
_pd_proc_ls_prof_wR_expected     0.0120
_pd_proc_ls_prof_wR_factor       0.0373
_refine_ls_goodness_of_fit_all   3.12
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     44
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.0394
_refine_ls_shift/su_mean         0.0088
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0306
_refine_ls_wR_factor_gt          0.0306
_cod_data_source_file            JSSC-2016-238-162.cif
_cod_data_source_block           ZNSPXDA
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_database_code               1561505