#------------------------------------------------------------------------------
#$Date: 2019-10-09 05:54:07 +0200 (Wed 09 de Oct de 2019) $
#$Revision: 219176 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/17/2021792.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021792
loop_
_publ_author_name
'Gonzalez Guillen, Anabel'
'Oszajca, Marcin'
'Luberda-Durnaś, Katarzyna'
'Lasocha, Wieslaw'
_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          '[Mn (S O4) (C6 H8 N2)]'
_chemical_formula_moiety         'C6 H8 Mn N2 O4 S'
_chemical_formula_structural     'Mn S O4 (C6 H8 N2)'
_chemical_formula_sum            'C6 H8 Mn N2 O4 S'
_chemical_formula_weight         259.1
_chemical_name_systematic
Poly[(μ-1,4-diaminobenzene-κ²N:N')[μ₃-sulfato(VI)-κ⁴O:O':O'',O''']manganese]
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6108(3)
_cell_length_b                   7.3958(4)
_cell_length_c                   16.9678(11)
_cell_measurement_temperature    293
_cell_volume                     829.59(8)
_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 et al.,  2008)
;
_computing_structure_refinement
;
JANA2006 (Petříček et al.,  2014)
;
_computing_structure_solution
;
FOX (Favre-Nicolin & Cerný, 2002) and
EXPO2014 (Altomare et al.,  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    15.274
_exptl_crystal_density_diffrn    2.0748
_exptl_crystal_F_000             524
_pd_block_diffractogram_id       MnSO4-PPD
_pd_char_colour                  black
_pd_char_particle_morphology     'plate-like prisms'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        89.980
_pd_meas_2theta_range_min        7.020
_pd_meas_number_of_points        4149
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        89.98
_pd_proc_2theta_range_min        7.02
_pd_proc_ls_background_function  '16 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0111
_pd_proc_ls_prof_wR_expected     0.0080
_pd_proc_ls_prof_wR_factor       0.0159
_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   1.98
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     43
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.0268
_refine_ls_shift/su_mean         0.0064
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0382
_refine_ls_wR_factor_gt          0.0379
_cod_data_source_file            lg3241sup1.cif
_cod_data_source_block           MnSO4-PPD
_cod_original_cell_volume        829.58(8)
_cod_original_formula_sum        'C6 H8 Mn1 N2 O4 S1'
_cod_database_code               2021792
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x,y,-z+1/2
4 x,-y,-z
5 -x,-y,-z
6 x,y,-z+1/2
7 x,-y,z+1/2
8 -x,y,z
9 x+1/2,y+1/2,z
10 -x+1/2,-y+1/2,z+1/2
11 -x+1/2,y+1/2,-z+1/2
12 x+1/2,-y+1/2,-z
13 -x+1/2,-y+1/2,-z
14 x+1/2,y+1/2,-z+1/2
15 x+1/2,-y+1/2,z+1/2
16 -x+1/2,y+1/2,z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
Mn Mn 0.5 0.9945(12) 0.25 0.047(3) Uiso d 1 4
S S1 1 0.8787(11) 0.25 0.053(6) Uiso d 1 4
O O1 1 0.7660(12) 0.1806(3) 0.058(8) Uiso d 1 8
N N1 0.5 0.812(2) 0.3541(5) 0.034(8) Uiso d 1 8
O O2 0.8220(6) 0.9914(12) 0.25 0.044(6) Uiso d 1 8
C C1 0.5 0.9051(19) 0.4294(5) 0.065(13) Uiso d 1 8
C C2 0.6818(5) 0.9514(14) 0.4649(4) 0.039(7) Uiso d 1 16
H H1 0.396067 0.739795 0.351681 0.0409 Uiso d 1 16
H H2 0.807572 0.916331 0.441133 0.0469 Uiso d 1 16
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mn -0.5299 2.8052 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.3331 0.5567 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Mn O1 9_455 9_455 30.38(18) ?
S1 Mn O1 9_455 11_655 30.38(18) ?
S1 Mn N1 9_455 . 127.4(4) ?
S1 Mn N1 9_455 3_655 127.4(4) ?
S1 Mn O2 9_455 . 90.6(3) y
S1 Mn O2 9_455 3_655 90.6(3) ?
O1 Mn O1 9_455 11_655 60.8(3) y
O1 Mn N1 9_455 . 157.8(5) y
O1 Mn N1 9_455 3_655 97.0(4) ?
O1 Mn O2 9_455 . 90.5(3) y
O1 Mn O2 9_455 3_655 90.5(3) ?
O1 Mn N1 11_655 . 97.0(4) y
O1 Mn N1 11_655 3_655 157.8(5) ?
O1 Mn O2 11_655 . 90.5(3) ?
O1 Mn O2 11_655 3_655 90.5(3) ?
N1 Mn N1 . 3_655 105.2(6) y
N1 Mn O2 . . 89.6(2) y
N1 Mn O2 . 3_655 89.6(2) ?
N1 Mn O2 3_655 . 89.6(2) ?
N1 Mn O2 3_655 3_655 89.6(2) ?
O2 Mn O2 . 3_655 178.8(6) ?
Mn S1 O1 9_545 . 54.7(4) ?
Mn S1 O1 9_545 3_755 54.7(4) ?
Mn S1 O2 9_545 . 125.3(4) ?
Mn S1 O2 9_545 3_755 125.3(4) ?
O1 S1 O1 . 3_755 109.4(7) ?
O1 S1 O2 . . 109.5(2) ?
O1 S1 O2 . 3_755 109.5(2) ?
O1 S1 O2 3_755 . 109.5(2) ?
O1 S1 O2 3_755 3_755 109.5(2) ?
O2 S1 O2 . 3_755 109.4(7) ?
Mn O1 S1 9_545 . 94.9(4) ?
Mn N1 C1 . . 114.2(10) ?
Mn N1 H1 . . 109.47 ?
Mn N1 H1 . 8_655 109.47 ?
C1 N1 H1 . . 109.47 ?
C1 N1 H1 . 8_655 109.47 ?
H1 N1 H1 . 8_655 104.32 ?
Mn O2 S1 . . 145.3(6) ?
N1 C1 C2 . . 120.0(4) ?
N1 C1 C2 . 8_655 120.0(4) ?
C2 C1 C2 . 8_655 120.0(8) ?
C1 C2 C2 . 4_576 120.0(5) ?
C1 C2 H2 . . 120 ?
C2 C2 H2 4_576 . 120 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn S1 9_455 2.842(12) y
Mn O1 9_455 2.328(11) y
Mn O1 11_655 2.328(11) ?
Mn N1 . 2.225(13) y
Mn N1 3_655 2.225(13) ?
Mn O2 . 2.129(4) y
Mn O2 3_655 2.129(4) ?
S1 O1 . 1.443(8) ?
S1 O1 3_755 1.443(8) ?
S1 O2 . 1.442(8) ?
S1 O2 3_755 1.442(8) ?
N1 C1 . 1.451(15) ?
N1 H1 . 0.87 ?
N1 H1 8_655 0.87 ?
C1 C2 . 1.388(7) ?
C1 C2 8_655 1.388(7) ?
C2 C2 4_576 1.390(10) ?
C2 H2 . 0.96 ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
O1 . S1 . 1.44 0.002
O1 3_755 S1 . 1.44 0.002
S1 . O2 . 1.44 0.002
S1 . O2 3_755 1.44 0.002
N1 . C1 . 1.45 0.001
C1 . C2 . 1.39 0.001
C2 . C2 4_576 1.39 0.001
C2 . C2 4_576 1.39 0.001
loop_
_restr_angle_atom_site_label_1
_restr_angle_atom_site_label_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
O1 S1 O1 3_755 109.47 0.05
O1 S1 O2 . 109.47 0.05
O1 S1 O2 3_755 109.47 0.05
O2 S1 O2 3_755 109.47 0.05
N1 C1 C2 . 120 0.01
N1 C1 C2 8_655 120 0.01
C2 C1 C2 8_655 120 0.01
C1 C2 C2 4_576 120 0.01

_cod_database_fobs_code 2021792
