#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:37:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179757 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005359.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_7005359
loop_
_publ_author_name
'Li, Fengyan'
'Xu, Lin'
'Gao, Guanggang'
'Qu, Xiaosu'
'Yang, Yanyan'
_publ_section_title
;
 A new one-dimensional Mn(II) complex containing two enantiomeric
 subunits with mixed carboxylate, pyridine and sulfinate bridges.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1661
_journal_page_last               1664
_journal_paper_doi               10.1039/b701346a
_journal_year                    2007
_chemical_formula_moiety         'C10 H15 Mn N O6 S3'
_chemical_formula_sum            'C10 H15 Mn N O6 S3'
_chemical_formula_weight         396.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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            4
_cell_length_a                   11.9928(4)
_cell_length_b                   7.5678(3)
_cell_length_c                   17.5866(6)
_cell_measurement_reflns_used    3153
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.32
_cell_volume                     1596.14(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9339
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.242
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3153
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0331
_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)+(0.0523P)²+0.7778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                2985
_reflns_number_total             3153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701346a.txt
_cod_data_source_block           mn
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7005359
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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 0.66370(3) 0.40839(6) 0.99483(3) 0.02784(12) Uani 1 1 d . . .
S1 S 0.42889(6) 0.58278(9) 1.04695(5) 0.02878(17) Uani 1 1 d . . .
S2 S 0.76819(8) 0.39043(12) 0.82230(5) 0.0392(2) Uani 1 1 d . . .
S3 S 0.55201(8) 0.10493(13) 0.88152(6) 0.0438(2) Uani 1 1 d . . .
O1 O 0.33040(16) 0.6837(3) 1.01743(18) 0.0405(7) Uani 1 1 d . . .
O2 O 0.50434(17) 0.5412(3) 0.98024(14) 0.0359(5) Uani 1 1 d . . .
O3 O 0.7004(2) 0.4934(4) 0.88031(15) 0.0495(7) Uani 1 1 d . . .
O4 O 0.60529(19) 0.3525(4) 1.10696(14) 0.0385(5) Uani 1 1 d . . .
O5 O 0.5580(2) 0.1718(4) 1.19953(17) 0.0497(7) Uani 1 1 d . . .
O6 O 0.6085(3) 0.1474(4) 0.9558(2) 0.0542(7) Uani 1 1 d . . .
N1 N 0.2589(2) 0.3505(3) 1.04427(17) 0.0295(5) Uani 1 1 d . . .
C1 C 0.4206(2) 0.2345(4) 1.10767(19) 0.0284(6) Uani 1 1 d . . .
C2 C 0.3633(3) 0.0771(5) 1.1219(3) 0.0396(9) Uani 1 1 d . . .
H2 H 0.3976 -0.0138 1.1487 0.048 Uiso 1 1 calc R . .
C3 C 0.2549(3) 0.0575(5) 1.0956(3) 0.0478(10) Uani 1 1 d . . .
H3 H 0.2160 -0.0474 1.1031 0.057 Uiso 1 1 calc R . .
C4 C 0.3648(2) 0.3662(4) 1.06751(18) 0.0252(6) Uani 1 1 d . . .
C5 C 0.2066(3) 0.1975(4) 1.0580(2) 0.0403(8) Uani 1 1 d . . .
H5 H 0.1334 0.1852 1.0413 0.048 Uiso 1 1 calc R . .
C6 C 0.5377(3) 0.2538(4) 1.1411(2) 0.0304(6) Uani 1 1 d . . .
C7 C 0.6951(4) 0.4186(9) 0.7357(3) 0.0676(16) Uani 1 1 d . . .
H7A H 0.6269 0.3523 0.7373 0.101 Uiso 1 1 calc R . .
H7B H 0.7404 0.3773 0.6943 0.101 Uiso 1 1 calc R . .
H7C H 0.6784 0.5416 0.7285 0.101 Uiso 1 1 calc R . .
C8 C 0.8864(4) 0.5212(9) 0.8050(4) 0.0776(17) Uani 1 1 d . . .
H8A H 0.9342 0.5190 0.8488 0.116 Uiso 1 1 calc R . .
H8B H 0.8637 0.6405 0.7949 0.116 Uiso 1 1 calc R . .
H8C H 0.9260 0.4754 0.7618 0.116 Uiso 1 1 calc R . .
C9 C 0.6028(5) -0.1044(7) 0.8529(4) 0.0778(19) Uani 1 1 d . . .
H9A H 0.6796 -0.0939 0.8381 0.117 Uiso 1 1 calc R . .
H9B H 0.5597 -0.1466 0.8106 0.117 Uiso 1 1 calc R . .
H9C H 0.5966 -0.1861 0.8944 0.117 Uiso 1 1 calc R . .
C10 C 0.4135(4) 0.0396(9) 0.9039(4) 0.0723(15) Uani 1 1 d . . .
H10A H 0.3716 0.1409 0.9202 0.108 Uiso 1 1 calc R . .
H10B H 0.4150 -0.0465 0.9440 0.108 Uiso 1 1 calc R . .
H10C H 0.3790 -0.0108 0.8597 0.108 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
O4 Mn1 O1 94.01(11) . 3_565 ?
O4 Mn1 O3 170.83(10) . . ?
O1 Mn1 O3 94.56(11) 3_565 . ?
O4 Mn1 O2 84.96(9) . . ?
O1 Mn1 O2 170.75(10) 3_565 . ?
O3 Mn1 O2 86.05(10) . . ?
O4 Mn1 O6 90.67(13) . . ?
O1 Mn1 O6 92.66(10) 3_565 . ?
O3 Mn1 O6 92.18(13) . . ?
O2 Mn1 O6 96.54(10) . . ?
O4 Mn1 N1 88.34(10) . 3_565 ?
O1 Mn1 N1 74.26(9) 3_565 3_565 ?
O3 Mn1 N1 90.86(12) . 3_565 ?
O2 Mn1 N1 96.51(9) . 3_565 ?
O6 Mn1 N1 166.77(10) . 3_565 ?
O1 S1 O2 107.96(15) . . ?
O1 S1 C4 101.09(13) . . ?
O2 S1 C4 102.46(14) . . ?
O3 S2 C8 105.0(2) . . ?
O3 S2 C7 104.5(2) . . ?
C8 S2 C7 100.5(3) . . ?
O6 S3 C9 106.4(2) . . ?
O6 S3 C10 106.7(3) . . ?
C9 S3 C10 97.8(3) . . ?
S1 O1 Mn1 129.05(13) . 3_465 ?
S1 O2 Mn1 121.99(14) . . ?
S2 O3 Mn1 125.59(17) . . ?
C6 O4 Mn1 140.5(2) . . ?
S3 O6 Mn1 126.82(19) . . ?
C5 N1 C4 117.8(3) . . ?
C5 N1 Mn1 121.1(2) . 3_465 ?
C4 N1 Mn1 120.7(2) . 3_465 ?
C4 C1 C2 117.6(3) . . ?
C4 C1 C6 124.6(3) . . ?
C2 C1 C6 117.7(3) . . ?
C3 C2 C1 119.5(3) . . ?
C5 C3 C2 118.1(3) . . ?
N1 C4 C1 123.1(3) . . ?
N1 C4 S1 114.4(2) . . ?
C1 C4 S1 122.3(2) . . ?
N1 C5 C3 123.7(3) . . ?
O5 C6 O4 125.0(3) . . ?
O5 C6 C1 117.2(3) . . ?
O4 C6 C1 117.8(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O4 2.135(3) . ?
Mn1 O1 2.154(2) 3_565 ?
Mn1 O3 2.160(3) . ?
Mn1 O2 2.174(2) . ?
Mn1 O6 2.194(3) . ?
Mn1 N1 2.321(3) 3_565 ?
S1 O1 1.499(2) . ?
S1 O2 1.515(2) . ?
S1 C4 1.846(3) . ?
S2 O3 1.520(3) . ?
S2 C8 1.755(5) . ?
S2 C7 1.770(5) . ?
S3 O6 1.506(3) . ?
S3 C9 1.770(5) . ?
S3 C10 1.778(5) . ?
O1 Mn1 2.154(2) 3_465 ?
O4 C6 1.255(4) . ?
O5 C6 1.225(4) . ?
N1 C5 1.339(4) . ?
N1 C4 1.340(4) . ?
N1 Mn1 2.321(3) 3_465 ?
C1 C4 1.393(4) . ?
C1 C2 1.398(5) . ?
C1 C6 1.529(4) . ?
C2 C3 1.388(5) . ?
C3 C5 1.377(5) . ?
