#------------------------------------------------------------------------------
#$Date: 2021-04-28 10:06:46 +0200 (Wed 28 de Apr de 2021) $
#$Revision: 264631 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/22/1562203.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1562203
loop_
_publ_author_name
'Nie, Lina'
'Xiong, Wei-Wei'
'Li, Peizhou'
'Han, Jianyu'
'Zhang, Guodong'
'Yin, Shengming'
'Zhao, Yanli'
'Xu, Rong'
'Zhang, Qichun'
_publ_section_title
;
 Surfactant-thermal method to prepare two novel two-dimensional Mn--Sb--S
 compounds for photocatalytic applications
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              118
_journal_page_last               123
_journal_paper_doi               10.1016/j.jssc.2014.08.018
_journal_volume                  220
_journal_year                    2014
_chemical_formula_sum            'C0 H0 Mn0.5 N0 S5 Sb3'
_chemical_formula_weight         553.0190
_chemical_name_common            '[Mn(tepa)Sb6S10]'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.455(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.5792(9)
_cell_length_b                   15.3226(5)
_cell_length_c                   10.7599(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3024.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7063
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    6.356
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          5
_exptl_crystal_size_mid          3
_exptl_crystal_size_min          2
_refine_diff_density_max         4.632
_refine_diff_density_min         -3.266
_refine_diff_density_rms         0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         3255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0823P)²+283.5443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1874
_reflns_number_gt                2695
_reflns_number_total             3255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-220-118.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C2/c '
_cod_original_formula_sum        'C0 H0 Mn0.50 N0 S5 Sb3'
_cod_database_code               1562203
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.24610(5) 0.16146(5) 0.15428(8) 0.0177(2) Uani 1 1 d . . .
Sb2 Sb 0.24200(5) 0.41622(5) 0.17094(8) 0.0211(3) Uani 1 1 d . . .
Sb3 Sb 0.23257(6) 0.12550(6) 0.47682(9) 0.0269(3) Uani 1 1 d . . .
S4 S 0.32076(19) 0.29185(19) 0.1603(3) 0.0197(7) Uani 1 1 d . . .
S5 S 0.3269(2) 0.1101(2) 0.3760(3) 0.0248(7) Uani 1 1 d . . .
S3 S 0.32411(19) 0.0699(2) 0.0702(3) 0.0217(7) Uani 1 1 d . . .
S2 S 0.1704(2) 0.2468(2) 0.3422(4) 0.0309(8) Uani 1 1 d . . .
S1 S 0.3439(2) 0.5122(2) 0.1981(4) 0.0330(9) Uani 1 1 d . . .
Mn1 Mn 0.0303(4) 0.2375(6) 0.2761(12) 0.112(5) Uani 0.50 1 d P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sb1 0.0295(5) 0.0083(4) 0.0133(4) 0.0016(3) 0.0051(4) 0.0011(3)
Sb2 0.0388(5) 0.0093(4) 0.0123(4) -0.0007(3) 0.0056(4) -0.0015(3)
Sb3 0.0543(7) 0.0120(5) 0.0146(4) 0.0017(3) 0.0124(4) -0.0034(4)
S4 0.0323(17) 0.0080(13) 0.0153(15) 0.0028(11) 0.0038(13) -0.0007(12)
S5 0.0384(19) 0.0160(15) 0.0151(15) 0.0057(12) 0.0031(14) -0.0012(13)
S3 0.0326(17) 0.0153(15) 0.0132(14) -0.0027(12) 0.0030(13) 0.0058(13)
S2 0.059(2) 0.0100(15) 0.0228(17) -0.0001(13) 0.0132(17) 0.0037(15)
S1 0.038(2) 0.0131(15) 0.037(2) 0.0074(14) -0.0017(17) -0.0037(14)
Mn1 0.070(5) 0.084(5) 0.213(11) 0.121(7) 0.087(7) 0.048(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S4 Sb1 S3 91.90(11) . .
S4 Sb1 S5 93.38(11) . .
S3 Sb1 S5 84.48(12) . .
S1 Sb2 S3 100.50(13) . 7
S1 Sb2 S4 88.43(12) . .
S3 Sb2 S4 97.10(11) 7 .
S2 Sb3 S5 96.21(12) . .
S2 Sb3 S1 92.16(13) . 4_545
S5 Sb3 S1 87.01(13) . 4_545
Sb1 S4 Sb2 104.58(13) . .
Sb3 S5 Sb1 93.97(13) . .
Sb1 S3 Sb2 99.89(12) . 7
Sb3 S2 Mn1 112.81(19) . .
Sb2 S1 Sb3 94.37(14) . 4
Mn1 Mn1 S2 166.6(13) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 S4 2.463(3) .
Sb1 S3 2.467(3) .
Sb1 S5 2.485(3) .
Sb2 S1 2.412(4) .
Sb2 S3 2.471(3) 7
Sb2 S4 2.479(3) .
Sb3 S2 2.408(4) .
Sb3 S5 2.458(4) .
Sb3 S1 2.614(4) 4_545
S3 Sb2 2.471(3) 7
S2 Mn1 2.586(9) .
S1 Sb3 2.614(4) 4
Mn1 Mn1 1.122(17) 2
