Synthesis, crystal structure solution and characterization of two organic‒inorganic hybrid layered materials based on metal sulfates and 1,4-phenylenediamine
Gonzalez Guillen, Anabel; Oszajca, Marcin; Luberda-Durnaś, Katarzyna; Lasocha, Wieslaw; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S205322961901180X

data_2021793
_publ_section_title
;
 Synthesis, crystal structure solution and characterization of two
 organic--inorganic hybrid layered materials based on metal sulfates and
 1,4-phenylenediamine
;
_journal_coeditor_code           LG3241
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961901180X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cu (S O4) (C6 H8 N2)]'
_chemical_formula_moiety         'C6 H8 Cu N2 O4 S'
_chemical_formula_structural     'Cu S O4 (C6 H8 N2)'
_chemical_formula_sum            'C6 H8 Cu N2 O4 S'
_chemical_formula_weight         267.7
_chemical_name_systematic
Poly[(\m-1,4-diaminobenzene-\k^2^<i>N</i>:<i>N</i>')[\m~3~-sulfato(VI)-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'',<i>O</i>''']manganese]
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0852(7)
_cell_length_b                   7.2052(7)
_cell_length_c                   16.431(2)
_cell_measurement_temperature    293
_cell_volume                     838.81(15)
_computing_cell_refinement
;
X'Pert Data Collector (PANalytical, 2011)
;
_computing_data_collection
;
X'Pert Data Collector (PANalytical, 2011)
;
_computing_data_reduction
;
X'Pert Data Collector (PANalytical, 2011)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
PLATON (Spek, 2009) and
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_structure_refinement
;
JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2014)
;
_computing_structure_solution
;
<i>FOX</i> (Favre-Nicolin & Cern\'y, 2002) and
<i>EXPO2014</i> (Altomare <i>et al.</i>,  2009)
;
_diffrn_ambient_temperature      293
_diffrn_detector                 PSD
_diffrn_measurement_device_type  'Panalytical X'Pert Pro MPD'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.983
_exptl_crystal_density_diffrn    2.1202
_exptl_crystal_F_000             540
_pd_block_diffractogram_id       CuSO4-PPD
_pd_char_colour                  black
_pd_char_particle_morphology     'plate-like prisms'
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        89.986
_pd_meas_2theta_range_min        7.007
_pd_meas_number_of_points        6384
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        89.986
_pd_proc_2theta_range_min        7.007
_pd_proc_ls_background_function  '15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0312
_pd_proc_ls_prof_wR_expected     0.0121
_pd_proc_ls_prof_wR_factor       0.0396
_pd_spec_mounting                'borosilicate glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              15
_pd_spec_size_equat              0.7
_pd_spec_size_thick              0.7
_refine_ls_goodness_of_fit_all   3.26
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     47
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.0434
_refine_ls_shift/su_mean         0.0036
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0577
_refine_ls_wR_factor_gt          0.0577
_cod_data_source_file            lg3241sup1.cif
_cod_data_source_block           CuSO4-PPD
_cod_original_cell_volume        838.80(17)
_cod_original_formula_sum        'C6 H8 Cu1 N2 O4 S1'
_cod_database_code               2021793
_cod_database_fobs_code 2021793