#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/76/1517601.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_1517601
loop_
_publ_author_name
'Shi-Yao Yang'
'Hong-Bo Yuan'
'Xiao-Bin Xu'
'Rong-Bin Huang'
_publ_section_title
;
 Influential factors on assembly of first-row transition metal
 coordination polymers
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              53
_journal_page_last               62
_journal_volume                  403
_journal_year                    2013
_chemical_formula_moiety         'C8 H8 Mn O5 S2'
_chemical_formula_sum            'C8 H8 Mn O5 S2'
_chemical_formula_weight         303.20
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.217(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.2759(4)
_cell_length_b                   18.4795(4)
_cell_length_c                   11.2782(4)
_cell_measurement_reflns_used    3168
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.1769
_cell_measurement_theta_min      2.4198
_cell_volume                     2336.25(13)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.31.8
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8
;
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'Gemini S Ultra CrysAlis CCD, Oxford'
_diffrn_measurement_method       'CrysAlis RED, Oxford Diffraction'
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7540
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  0.7552
_exptl_absorpt_correction_T_min  0.6018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0574
_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)+(0.0847P)²+4.8428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1829
_reflns_number_gt                1740
_reflns_number_total             2740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-403-53-62-4.cif
_cod_data_source_block           '[Mn(tdc)(dmso)]'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1517601
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
Mn1 Mn 0.5000 0.27483(5) 0.7500 0.0605(4) Uani 1 2 d S . .
Mn2 Mn 0.2500 0.2500 0.5000 0.0455(3) Uani 1 2 d S . .
O1 O 0.3689(3) 0.35710(17) 0.7639(4) 0.0650(11) Uani 1 1 d . . .
O2 O 0.2130(3) 0.32182(16) 0.6375(3) 0.0516(8) Uani 1 1 d . . .
O3 O 0.2396(4) 0.65633(17) 0.8851(3) 0.0719(12) Uani 1 1 d . . .
O4 O 0.1237(4) 0.69096(19) 0.7235(4) 0.0842(15) Uani 1 1 d . . .
O5 O 0.4463(4) 0.2748(2) 0.5478(4) 0.0712(12) Uani 1 1 d . . .
S1 S 0.27568(12) 0.50533(6) 0.80344(11) 0.0524(4) Uani 1 1 d . . .
C1 C 0.2216(4) 0.4421(2) 0.7002(4) 0.0447(10) Uani 1 1 d . . .
C2 C 0.1371(6) 0.4704(3) 0.6209(6) 0.080(2) Uani 1 1 d . . .
H2A H 0.0966 0.4440 0.5590 0.096 Uiso 1 1 calc R . .
C3 C 0.1159(7) 0.5441(3) 0.6411(6) 0.089(2) Uani 1 1 d . . .
H3A H 0.0609 0.5718 0.5931 0.107 Uiso 1 1 calc R . .
C4 C 0.1835(5) 0.5706(2) 0.7373(5) 0.0511(12) Uani 1 1 d . . .
C5 C 0.2726(4) 0.3679(2) 0.7006(4) 0.0430(10) Uani 1 1 d . . .
C6 C 0.1828(5) 0.6457(2) 0.7868(5) 0.0536(12) Uani 1 1 d . . .
S2 S 0.4925(3) 0.2936(2) 0.4165(3) 0.0802(7) Uani 0.588(3) 1 d P A 1
C7 C 0.5532(12) 0.3806(7) 0.4480(10) 0.190(7) Uani 0.588(3) 1 d P A 1
H7A H 0.4897 0.4148 0.4519 0.285 Uiso 0.588(3) 1 calc PR A 1
H7B H 0.6007 0.3946 0.3860 0.285 Uiso 0.588(3) 1 calc PR A 1
H7C H 0.6023 0.3796 0.5230 0.285 Uiso 0.588(3) 1 calc PR A 1
C8 C 0.5912(11) 0.2286(9) 0.4075(11) 0.179(6) Uani 0.588(3) 1 d P A 1
H8A H 0.5506 0.1835 0.3908 0.269 Uiso 0.588(3) 1 calc PR A 1
H8B H 0.6412 0.2250 0.4818 0.269 Uiso 0.588(3) 1 calc PR A 1
H8C H 0.6394 0.2395 0.3446 0.269 Uiso 0.588(3) 1 calc PR A 1
S2' S 0.5759(4) 0.2897(3) 0.5070(4) 0.0802(7) Uani 0.412(3) 1 d P A 2
C7' C 0.5532(12) 0.3806(7) 0.4480(10) 0.190(7) Uani 0.412(3) 1 d P A 2
H7D H 0.5470 0.4138 0.5124 0.285 Uiso 0.412(3) 1 calc PR A 2
H7E H 0.4811 0.3820 0.3943 0.285 Uiso 0.412(3) 1 calc PR A 2
H7F H 0.6196 0.3940 0.4060 0.285 Uiso 0.412(3) 1 calc PR A 2
C8' C 0.5912(11) 0.2286(9) 0.4075(11) 0.179(6) Uani 0.412(3) 1 d P A 2
H8D H 0.6067 0.1827 0.4458 0.269 Uiso 0.412(3) 1 calc PR A 2
H8E H 0.6567 0.2412 0.3638 0.269 Uiso 0.412(3) 1 calc PR A 2
H8F H 0.5194 0.2256 0.3537 0.269 Uiso 0.412(3) 1 calc PR A 2
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
O4 Mn1 O4 86.5(3) 4_546 3_545
O4 Mn1 O1 175.73(15) 4_546 2_656
O4 Mn1 O1 92.21(17) 3_545 2_656
O4 Mn1 O1 92.21(17) 4_546 .
O4 Mn1 O1 175.73(15) 3_545 .
O1 Mn1 O1 89.4(2) 2_656 .
O4 Mn1 O5 88.08(16) 4_546 2_656
O4 Mn1 O5 91.87(16) 3_545 2_656
O1 Mn1 O5 87.89(15) 2_656 2_656
O1 Mn1 O5 92.15(15) . 2_656
O4 Mn1 O5 91.87(16) 4_546 .
O4 Mn1 O5 88.08(16) 3_545 .
O1 Mn1 O5 92.15(15) 2_656 .
O1 Mn1 O5 87.89(15) . .
O5 Mn1 O5 179.93(19) 2_656 .
O2 Mn2 O2 180.000(1) 7_556 .
O2 Mn2 O3 86.26(15) 7_556 4_546
O2 Mn2 O3 93.74(15) . 4_546
O2 Mn2 O3 93.74(15) 7_556 6_565
O2 Mn2 O3 86.26(15) . 6_565
O3 Mn2 O3 180.000(1) 4_546 6_565
O2 Mn2 O5 87.95(14) 7_556 7_556
O2 Mn2 O5 92.05(14) . 7_556
O3 Mn2 O5 88.23(17) 4_546 7_556
O3 Mn2 O5 91.77(17) 6_565 7_556
O2 Mn2 O5 92.05(14) 7_556 .
O2 Mn2 O5 87.95(14) . .
O3 Mn2 O5 91.77(17) 4_546 .
O3 Mn2 O5 88.23(17) 6_565 .
O5 Mn2 O5 180.00(7) 7_556 .
C5 O1 Mn1 129.6(3) . .
C5 O2 Mn2 134.8(3) . .
C6 O3 Mn2 131.0(3) . 4_556
C6 O4 Mn1 136.7(4) . 3_455
S2' O5 S2 47.5(2) . .
S2' O5 Mn2 149.8(3) . .
S2 O5 Mn2 102.9(3) . .
S2' O5 Mn1 97.7(3) . .
S2 O5 Mn1 144.3(3) . .
Mn2 O5 Mn1 112.44(17) . .
C4 S1 C1 91.7(2) . .
C2 C1 C5 127.5(4) . .
C2 C1 S1 111.3(3) . .
C5 C1 S1 121.2(3) . .
C1 C2 C3 113.0(5) . .
C1 C2 H2A 123.5 . .
C3 C2 H2A 123.5 . .
C4 C3 C2 113.0(5) . .
C4 C3 H3A 123.5 . .
C2 C3 H3A 123.5 . .
C3 C4 C6 127.7(5) . .
C3 C4 S1 111.1(4) . .
C6 C4 S1 121.2(4) . .
O1 C5 O2 126.4(4) . .
O1 C5 C1 117.4(4) . .
O2 C5 C1 116.2(4) . .
O3 C6 O4 126.9(4) . .
O3 C6 C4 117.4(4) . .
O4 C6 C4 115.7(5) . .
C8 S2 O5 100.4(5) . .
C8 S2 C7 115.2(8) . .
O5 S2 C7 99.4(5) . .
S2 C7 H7A 109.5 . .
S2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
S2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
S2 C8 H8A 109.5 . .
S2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
S2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O4 2.128(4) 4_546
Mn1 O4 2.128(4) 3_545
Mn1 O1 2.138(3) 2_656
Mn1 O1 2.138(3) .
Mn1 O5 2.296(5) 2_656
Mn1 O5 2.296(5) .
Mn2 O2 2.116(3) 7_556
Mn2 O2 2.116(3) .
Mn2 O3 2.158(3) 4_546
Mn2 O3 2.158(3) 6_565
Mn2 O5 2.267(4) 7_556
Mn2 O5 2.267(4) .
O1 C5 1.249(6) .
O2 C5 1.257(5) .
O3 C6 1.235(6) .
O3 Mn2 2.158(3) 4_556
O4 C6 1.245(6) .
O4 Mn1 2.128(4) 3_455
O5 S2' 1.603(6) .
O5 S2 1.659(5) .
S1 C4 1.710(5) .
S1 C1 1.714(4) .
C1 C2 1.341(7) .
C1 C5 1.487(6) .
C2 C3 1.407(8) .
C2 H2A 0.9300 .
C3 C4 1.348(7) .
C3 H3A 0.9300 .
C4 C6 1.496(6) .
S2 C8 1.648(13) .
S2 C7 1.767(12) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
