#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:17:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180421 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/90/7209023.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_7209023
loop_
_publ_author_name
'Ge, Gen-Wu'
'Qi, Zhi-Yuan'
'Miao, Yu-Run'
'Du, Hong-Bin'
'You, Xiao-Zeng'
_publ_section_title
;
 The synthesis, structure and magnetism studies of two manganese sulfates
 with a 3D zeolite GIS framework and 1D chain structure
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              435
_journal_paper_doi               10.1039/c2ce26441b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C8 H28 Mn2 N4 O18 S4'
_chemical_formula_weight         706.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.897(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0864(10)
_cell_length_b                   11.9903(9)
_cell_length_c                   14.3224(11)
_cell_measurement_temperature    296(2)
_cell_volume                     2247.1(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17692
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  0.5112
_exptl_absorpt_correction_T_min  0.4387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0542P)²+3.1023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                4476
_reflns_number_total             5628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26441b.txt
_cod_data_source_block           1D-MnS
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7209023
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O7 O 0.53440(18) 0.4344(2) 0.11636(16) 0.0300(6) Uani 1 1 d .
O14 O 0.96835(18) 0.5805(2) -0.11839(17) 0.0315(6) Uani 1 1 d .
Mn1 Mn 0.87140(4) 0.41980(4) 0.10076(3) 0.01612(12) Uani 1 1 d .
Mn2 Mn 0.62902(4) 0.57918(4) -0.11031(3) 0.01634(13) Uani 1 1 d .
S2 S 0.86068(6) 0.16614(6) 0.16719(5) 0.01785(17) Uani 1 1 d .
S1 S 0.63697(6) 0.85736(6) -0.13302(5) 0.01893(17) Uani 1 1 d .
S3 S 0.87756(6) 0.53914(6) -0.07124(5) 0.01665(17) Uani 1 1 d .
S4 S 0.62590(6) 0.47647(6) 0.07113(5) 0.01578(16) Uani 1 1 d .
O1 O 0.63699(18) 0.42385(18) -0.02210(15) 0.0231(5) Uani 1 1 d .
O2 O 0.85674(19) 0.24486(18) 0.08797(16) 0.0272(5) Uani 1 1 d .
O3 O 0.78851(17) 0.5760(2) -0.12599(16) 0.0277(5) Uani 1 1 d .
O4 O 0.87292(19) 0.58461(18) 0.02475(15) 0.0253(5) Uani 1 1 d .
O5 O 0.62042(19) 0.59633(18) 0.05273(17) 0.0268(5) Uani 1 1 d .
N3 N 0.5378(2) 0.2265(2) 0.94808(18) 0.0254(6) Uani 1 1 d .
H3A H 0.4816 0.2140 0.9819 0.030 Uiso 1 1 calc R
H3B H 0.5581 0.2971 0.9588 0.030 Uiso 1 1 calc R
O6 O 0.85212(19) 0.2308(2) 0.25398(16) 0.0321(6) Uani 1 1 d .
C1 C 0.0293(2) 0.2545(2) 0.8598(2) 0.0171(6) Uani 1 1 d .
H1A H 0.0476 0.3231 0.8918 0.021 Uiso 1 1 calc R
H1B H -0.0330 0.2676 0.8239 0.021 Uiso 1 1 calc R
O8 O 0.88021(19) 0.41791(18) -0.05982(16) 0.0270(5) Uani 1 1 d .
O9 O 0.7736(2) 0.0893(2) 0.15655(18) 0.0321(6) Uani 1 1 d .
O10 O 0.71368(17) 0.4478(2) 0.13123(15) 0.0248(5) Uani 1 1 d .
O11 O 0.6196(2) 0.5000(2) -0.24524(17) 0.0261(5) Uani 1 1 d .
H26 H 0.5606 0.4803 -0.2559 0.039 Uiso 1 1 calc R
N4 N 0.6858(2) 0.1481(2) 0.81947(19) 0.0271(6) Uani 1 1 d .
H4A H 0.7416 0.1585 0.7845 0.033 Uiso 1 1 calc R
H4B H 0.6635 0.0780 0.8100 0.033 Uiso 1 1 calc R
O12 O 0.8839(2) 0.4979(2) 0.24061(18) 0.0303(6) Uani 1 1 d .
H25 H 0.9426 0.5198 0.2496 0.045 Uiso 1 1 calc R
O13 O 0.5620(2) 0.9313(2) -0.1751(2) 0.0485(8) Uani 1 1 d .
C4 C 0.1961(2) 0.1193(2) 0.9248(2) 0.0187(6) Uani 1 1 d .
H4C H 0.1857 0.0473 0.8954 0.022 Uiso 1 1 calc R
H4D H 0.2578 0.1148 0.9630 0.022 Uiso 1 1 calc R
C11 C 0.7137(3) 0.1628(3) 0.9192(2) 0.0309(8) Uani 1 1 d .
H11A H 0.7430 0.2364 0.9287 0.037 Uiso 1 1 calc R
H11B H 0.7647 0.1079 0.9372 0.037 Uiso 1 1 calc R
N1 N 0.2105(3) 0.2052(3) 0.8510(2) 0.0415(8) Uani 1 1 d .
H1C H 0.2604 0.1835 0.8124 0.050 Uiso 1 1 calc R
H1D H 0.2295 0.2702 0.8775 0.050 Uiso 1 1 calc R
N2 N 0.0120(3) 0.1650(3) 0.9293(2) 0.0416(8) Uani 1 1 d .
H2A H -0.0074 0.1021 0.8997 0.050 Uiso 1 1 calc R
H2B H -0.0385 0.1853 0.9677 0.050 Uiso 1 1 calc R
O15 O 0.6179(2) 0.74263(19) -0.16336(18) 0.0360(6) Uani 1 1 d .
C8 C 0.5117(3) 0.2140(3) 0.8483(2) 0.0290(8) Uani 1 1 d .
H8A H 0.4618 0.2701 0.8302 0.035 Uiso 1 1 calc R
H8B H 0.4815 0.1411 0.8375 0.035 Uiso 1 1 calc R
C5 C 0.1085(3) 0.1436(3) 0.9855(2) 0.0290(8) Uani 1 1 d .
H5A H 0.1240 0.2085 1.0236 0.035 Uiso 1 1 calc R
H5B H 0.0977 0.0809 1.0270 0.035 Uiso 1 1 calc R
C9 C 0.6062(3) 0.2266(3) 0.7899(2) 0.0292(8) Uani 1 1 d .
H9A H 0.5886 0.2135 0.7248 0.035 Uiso 1 1 calc R
H9B H 0.6319 0.3022 0.7956 0.035 Uiso 1 1 calc R
C2 C 0.1127(3) 0.2214(3) 0.7962(2) 0.0259(7) Uani 1 1 d .
H2C H 0.1221 0.2787 0.7493 0.031 Uiso 1 1 calc R
H2D H 0.0945 0.1526 0.7644 0.031 Uiso 1 1 calc R
C12 C 0.6196(3) 0.1495(3) 0.9796(2) 0.0273(7) Uani 1 1 d .
H12A H 0.5951 0.0732 0.9757 0.033 Uiso 1 1 calc R
H12B H 0.6376 0.1650 1.0442 0.033 Uiso 1 1 calc R
O16 O 0.7389(2) 0.8924(3) -0.1582(2) 0.0473(8) Uani 1 1 d .
O22 O 0.62963(19) 0.8630(2) -0.02991(16) 0.0313(6) Uani 1 1 d .
O23 O 0.9557(2) 0.1035(2) 0.16584(19) 0.0367(6) Uani 1 1 d .
H27 H 0.660(3) 0.473(4) -0.264(3) 0.026(12) Uiso 1 1 d .
H24 H 0.843(3) 0.525(3) 0.256(3) 0.022(12) Uiso 1 1 d .
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'
O O 0.0106 0.0060 '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'
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 O7 Mn2 146.34(15) . 3_665
S3 O14 Mn1 139.29(14) . 3_765
O14 Mn1 O2 95.60(10) 3_765 .
O14 Mn1 O10 159.28(10) 3_765 .
O2 Mn1 O10 94.98(10) . .
O14 Mn1 O12 80.38(10) 3_765 .
O2 Mn1 O12 120.22(10) . .
O10 Mn1 O12 78.90(10) . .
O14 Mn1 O4 92.46(9) 3_765 .
O2 Mn1 O4 145.96(8) . .
O10 Mn1 O4 88.67(9) . .
O12 Mn1 O4 93.71(10) . .
O14 Mn1 O8 93.11(9) 3_765 .
O2 Mn1 O8 84.82(8) . .
O10 Mn1 O8 105.55(9) . .
O12 Mn1 O8 154.47(10) . .
O4 Mn1 O8 61.72(8) . .
O3 Mn2 O15 92.38(10) . .
O3 Mn2 O7 169.97(10) . 3_665
O15 Mn2 O7 89.60(10) . 3_665
O3 Mn2 O11 86.50(10) . .
O15 Mn2 O11 94.81(10) . .
O7 Mn2 O11 83.54(10) 3_665 .
O3 Mn2 O1 90.42(9) . .
O15 Mn2 O1 166.97(9) . .
O7 Mn2 O1 89.84(9) 3_665 .
O11 Mn2 O1 98.06(9) . .
O3 Mn2 O5 99.83(9) . .
O15 Mn2 O5 105.85(9) . .
O7 Mn2 O5 89.06(9) 3_665 .
O11 Mn2 O5 158.01(9) . .
O1 Mn2 O5 61.13(8) . .
O23 S2 O6 111.12(15) . .
O23 S2 O9 109.68(16) . .
O6 S2 O9 110.39(15) . .
O23 S2 O2 109.87(15) . .
O6 S2 O2 108.07(14) . .
O9 S2 O2 107.63(15) . .
O13 S1 O16 109.8(2) . .
O13 S1 O15 109.95(16) . .
O16 S1 O15 110.61(18) . .
O13 S1 O22 109.44(17) . .
O16 S1 O22 107.98(16) . .
O15 S1 O22 108.98(15) . .
O14 S3 O3 107.24(13) . .
O14 S3 O8 111.74(15) . .
O3 S3 O8 112.15(15) . .
O14 S3 O4 110.45(15) . .
O3 S3 O4 110.04(14) . .
O8 S3 O4 105.26(13) . .
O7 S4 O5 112.40(15) . .
O7 S4 O10 107.41(13) . .
O5 S4 O10 111.84(14) . .
O7 S4 O1 110.15(14) . .
O5 S4 O1 105.10(13) . .
O10 S4 O1 109.97(14) . .
S4 O1 Mn2 98.55(11) . .
S2 O2 Mn1 124.46(14) . .
S3 O3 Mn2 137.06(14) . .
S3 O4 Mn1 97.25(11) . .
S4 O5 Mn2 95.18(11) . .
C8 N3 C12 112.9(3) . .
N2 C1 C2 109.8(3) . .
S3 O8 Mn1 95.76(11) . .
S4 O10 Mn1 131.75(14) . .
C9 N4 C11 111.6(3) . .
C5 C4 N1 112.9(3) . .
N4 C11 C12 110.2(3) . .
C4 N1 C2 110.1(3) . .
C1 N2 C5 110.2(3) . .
S1 O15 Mn2 139.24(16) . .
N3 C8 C9 110.3(3) . .
C4 C5 N2 111.7(3) . .
N4 C9 C8 111.1(3) . .
C1 C2 N1 110.0(3) . .
N3 C12 C11 110.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O7 S4 1.460(2) .
O7 Mn2 2.145(2) 3_665
O14 S3 1.462(2) .
O14 Mn1 2.108(2) 3_765
Mn1 O14 2.108(2) 3_765
Mn1 O2 2.114(2) .
Mn1 O10 2.143(2) .
Mn1 O12 2.215(3) .
Mn1 O4 2.256(2) .
Mn1 O8 2.305(2) .
Mn2 O3 2.103(2) .
Mn2 O15 2.106(2) .
Mn2 O7 2.145(2) 3_665
Mn2 O11 2.155(2) .
Mn2 O1 2.252(2) .
Mn2 O5 2.349(2) .
S2 O23 1.453(3) .
S2 O6 1.471(2) .
S2 O9 1.471(2) .
S2 O2 1.476(2) .
S1 O13 1.447(3) .
S1 O16 1.450(3) .
S1 O15 1.463(2) .
S1 O22 1.483(2) .
S3 O3 1.463(2) .
S3 O8 1.463(2) .
S3 O4 1.481(2) .
S4 O5 1.463(2) .
S4 O10 1.465(2) .
S4 O1 1.486(2) .
N3 C8 1.471(4) .
N3 C12 1.479(4) .
C1 N2 1.483(4) .
C1 C2 1.488(4) .
N4 C9 1.462(4) .
N4 C11 1.479(4) .
C4 C5 1.479(5) .
C4 N1 1.490(4) .
C11 C12 1.525(5) .
N1 C2 1.503(5) .
N2 C5 1.509(5) .
C8 C9 1.512(5) .
