#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:17:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180421 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/90/7209022.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_7209022
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            'C2 H6 Mn O6 S'
_chemical_formula_weight         213.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   12.4527(18)
_cell_length_b                   13.616(2)
_cell_length_c                   13.984(2)
_cell_measurement_temperature    291(2)
_cell_volume                     2371.1(6)
_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      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2983
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    2.546
_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    2.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0202
_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)+(0.0345P)²+4.6964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                572
_reflns_number_total             590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26441b.txt
_cod_data_source_block           3D-MnS
_cod_original_cell_volume        2371.2(6)
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               7209022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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
C1 C 0.01226(14) 0.97024(13) 0.45595(12) 0.0148(4) Uani 1 1 d .
H1 H 0.0204 0.9011 0.4721 0.018 Uiso 1 1 d R
H2 H -0.0474 0.9783 0.4074 0.018 Uiso 1 1 d R
Mn1 Mn 0.1250 1.1250 0.30633(2) 0.00931(16) Uani 1 2 d S
O1 O 0.10771(10) 1.00694(11) 0.41078(10) 0.0188(3) Uani 1 1 d .
O2 O 0.20396(9) 0.90278(9) 0.17495(9) 0.0123(3) Uani 1 1 d .
O3 O 0.06844(9) 1.02740(9) 0.19562(8) 0.0119(3) Uani 1 1 d .
S1 S 0.1250 0.96467(4) 0.1250 0.00835(18) Uani 1 2 d S
H3 H 0.161(2) 0.984(3) 0.437(2) 0.050(9) Uiso 1 1 d .
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
C1 0.0103(8) 0.0185(8) 0.0157(8) 0.0048(7) 0.0007(6) -0.0018(7)
Mn1 0.0067(2) 0.0130(3) 0.0082(2) 0.000 0.000 -0.00045(12)
O1 0.0087(6) 0.0294(8) 0.0185(7) 0.0124(6) 0.0031(5) 0.0010(5)
O2 0.0083(6) 0.0152(6) 0.0134(6) 0.0037(5) -0.0012(5) 0.0010(5)
O3 0.0089(6) 0.0146(6) 0.0121(6) -0.0037(4) 0.0007(5) -0.0004(5)
S1 0.0063(3) 0.0105(3) 0.0083(3) 0.000 -0.00018(19) 0.000
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'
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
O1 C1 C1 109.90(18) . 17_576
O1 C1 H1 110.6 . .
C1 C1 H1 110.6 17_576 .
O1 C1 H2 106.0 . .
C1 C1 H2 110.0 17_576 .
H1 C1 H2 109.7 . .
O3 Mn1 O3 88.35(6) . 14_465
O3 Mn1 O2 82.77(4) . 26_565
O3 Mn1 O2 107.35(4) 14_465 26_565
O3 Mn1 O2 107.35(4) . 25_575
O3 Mn1 O2 82.77(4) 14_465 25_575
O2 Mn1 O2 166.20(7) 26_565 25_575
O3 Mn1 O1 164.94(5) . 14_465
O3 Mn1 O1 89.67(5) 14_465 14_465
O2 Mn1 O1 83.58(5) 26_565 14_465
O2 Mn1 O1 87.19(5) 25_575 14_465
O3 Mn1 O1 89.67(5) . .
O3 Mn1 O1 164.94(5) 14_465 .
O2 Mn1 O1 87.19(5) 26_565 .
O2 Mn1 O1 83.58(5) 25_575 .
O1 Mn1 O1 95.99(8) 14_465 .
C1 O1 Mn1 129.23(11) . .
C1 O1 H3 110(2) . .
Mn1 O1 H3 120(2) . .
S1 O2 Mn1 144.06(8) . 25_575
S1 O3 Mn1 132.61(7) . .
O2 S1 O2 110.11(10) 11_454 .
O2 S1 O3 109.18(6) 11_454 .
O2 S1 O3 109.33(7) . .
O2 S1 O3 109.33(7) 11_454 11_454
O2 S1 O3 109.18(6) . 11_454
O3 S1 O3 109.71(10) . 11_454
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.436(2) .
C1 C1 1.506(3) 17_576
C1 H1 0.9730 .
C1 H2 1.0123 .
Mn1 O3 2.1585(12) .
Mn1 O3 2.1585(12) 14_465
Mn1 O2 2.1790(11) 26_565
Mn1 O2 2.1790(11) 25_575
Mn1 O1 2.1828(14) 14_465
Mn1 O1 2.1828(14) .
O1 H3 0.82(3) .
O2 S1 1.4715(12) .
O2 Mn1 2.1790(11) 25_575
O3 S1 1.4835(12) .
S1 O2 1.4715(12) 11_454
S1 O3 1.4835(12) 11_454
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C1 C1 O1 Mn1 -86.5(2) 17_576 .
O3 Mn1 O1 C1 -77.68(15) . .
O3 Mn1 O1 C1 -160.09(16) 14_465 .
O2 Mn1 O1 C1 5.10(15) 26_565 .
O2 Mn1 O1 C1 174.82(15) 25_575 .
O1 Mn1 O1 C1 88.34(15) 14_465 .
O3 Mn1 O3 S1 69.43(9) 14_465 .
O2 Mn1 O3 S1 177.16(10) 26_565 .
O2 Mn1 O3 S1 -12.46(11) 25_575 .
O1 Mn1 O3 S1 152.02(17) 14_465 .
O1 Mn1 O3 S1 -95.63(10) . .
Mn1 O2 S1 O2 127.10(15) 25_575 11_454
Mn1 O2 S1 O3 -112.96(13) 25_575 .
Mn1 O2 S1 O3 7.06(15) 25_575 11_454
Mn1 O3 S1 O2 172.27(9) . 11_454
Mn1 O3 S1 O2 51.75(11) . .
Mn1 O3 S1 O3 -67.94(8) . 11_454
