#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:04:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180528 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/97/7219717.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_7219717
loop_
_publ_author_name
'Tseng, Tien-Wen'
'Luo, Tzuoo-Tsair'
'Shih, Ying-Ru'
'Shen, Jing-Wen'
'Lee, Li-Wei'
'Chiang, Ming-Hsi'
'Lu, Kuang-Lieh'
_publ_section_title
;
 Self-triggered conformations of disulfide ensembles in coordination
 polymers with multiple metal clusters
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2847
_journal_paper_doi               10.1039/C4CE02421D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C28 H34 Mn2 N4 O15 S4'
_chemical_formula_sum            'C28 H34 Mn2 N4 O15 S4'
_chemical_formula_weight         904.71
_chemical_name_common            i14732
_chemical_name_systematic        'Compound 5'
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-07 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.739(5)
_cell_length_b                   16.038(3)
_cell_length_c                   9.7046(19)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3530.5(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28839
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.8865
_exptl_absorpt_correction_T_min  0.7758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3905
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0401
_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)+(0.0396P)²+15.2863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                3309
_reflns_number_total             3905
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4ce02421d2.cif
_cod_data_source_block           i14732
_cod_depositor_comments
'Adding full bibliography for 7219713--7219717.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7219717
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 1.0000 0.0000 1.0000 0.01042(13) Uani 1 2 d S . .
Mn2 Mn 1.0000 0.16922(3) 1.2500 0.01802(15) Uani 1 2 d SD . .
S3 S 0.85887(3) 0.41436(5) 0.51029(7) 0.02806(19) Uani 1 1 d . . .
S4 S 0.83504(3) 0.52186(5) 0.60011(8) 0.02455(17) Uani 1 1 d . . .
C1 C 0.94271(12) 0.17428(17) 0.9532(3) 0.0189(5) Uani 1 1 d . . .
C2 C 0.91742(12) 0.23548(17) 0.8482(3) 0.0191(5) Uani 1 1 d . . .
C3 C 0.92404(12) 0.22312(17) 0.7084(3) 0.0173(5) Uani 1 1 d . . .
H3 H 0.9423 0.1731 0.6806 0.021 Uiso 1 1 calc R . .
C4 C 0.87936(13) 0.34745(18) 0.6519(3) 0.0225(6) Uani 1 1 d . . .
C5 C 0.86874(16) 0.3639(2) 0.7882(3) 0.0347(8) Uani 1 1 d . . .
H5 H 0.8483 0.4128 0.8126 0.042 Uiso 1 1 calc R . .
C6 C 0.88878(16) 0.3070(2) 0.8872(3) 0.0328(8) Uani 1 1 d . . .
H6 H 0.8829 0.3168 0.9818 0.039 Uiso 1 1 calc R . .
C7 C 0.75979(12) 0.50632(17) 0.6366(3) 0.0186(5) Uani 1 1 d . . .
C8 C 0.67161(12) 0.43460(19) 0.6207(3) 0.0228(6) Uani 1 1 d . . .
H8 H 0.6479 0.3902 0.5835 0.027 Uiso 1 1 calc R . .
C9 C 0.64728(11) 0.49124(17) 0.7078(3) 0.0169(5) Uani 1 1 d . . .
C10 C 0.68170(12) 0.55748(18) 0.7559(3) 0.0222(6) Uani 1 1 d . . .
H10 H 0.6659 0.5973 0.8156 0.027 Uiso 1 1 calc R . .
C11 C 0.73833(12) 0.56642(17) 0.7185(3) 0.0182(5) Uani 1 1 d . . .
H11 H 0.7618 0.6129 0.7485 0.022 Uiso 1 1 calc R . .
C12 C 0.58634(11) 0.47708(16) 0.7534(2) 0.0150(5) Uani 1 1 d . . .
N1 N 0.90603(10) 0.27815(15) 0.6114(2) 0.0197(5) Uani 1 1 d . . .
N2 N 0.72850(11) 0.44048(17) 0.5865(3) 0.0285(6) Uani 1 1 d . . .
O1 O 0.96720(8) 0.11114(11) 0.90780(18) 0.0171(4) Uani 1 1 d . . .
O2 O 0.93914(11) 0.19244(14) 1.0780(2) 0.0344(6) Uani 1 1 d . . .
O3 O 0.55214(8) 0.43310(11) 0.67117(17) 0.0148(4) Uani 1 1 d . . .
O4 O 0.57422(8) 0.50641(11) 0.86684(18) 0.0165(4) Uani 1 1 d . . .
O5 O 1.06019(14) 0.25826(16) 1.1596(2) 0.0449(7) Uani 1 1 d D . .
O6 O 1.1833(2) 0.2640(3) 1.2352(5) 0.1096(16) Uani 1 1 d . . .
C13 C 1.2103(3) 0.2222(5) 1.3466(7) 0.112(3) Uani 1 1 d . . .
H13A H 1.2272 0.2627 1.4139 0.168 Uiso 1 1 calc R . .
H13B H 1.2417 0.1866 1.3151 0.168 Uiso 1 1 calc R . .
H13C H 1.1812 0.1877 1.3900 0.168 Uiso 1 1 calc R . .
O7 O 1.2590(3) 0.2756(4) 1.0259(9) 0.0692(19) Uiso 0.50 1 d P A -1
O8 O 0.9842(14) 0.4232(16) 1.278(2) 0.195(9) Uani 0.33 1 d PDU B -1
C14 C 0.9868(6) 0.4197(8) 1.1204(16) 0.058(3) Uani 0.33 1 d PDU B -1
H14A H 0.9474 0.4085 1.0774 0.087 Uiso 0.33 1 calc PR B -1
H14B H 1.0138 0.3752 1.0963 0.087 Uiso 0.33 1 calc PR B -1
H14C H 1.0010 0.4733 1.0871 0.087 Uiso 0.33 1 calc PR B -1
O9 O 0.9984(7) 0.4884(12) 1.0808(19) 0.115(5) Uani 0.33 1 d PDU C -2
C15 C 1.0073(12) 0.5738(15) 1.026(3) 0.138(8) Uani 0.33 1 d PDU C -2
H15A H 0.9745 0.6096 1.0492 0.208 Uiso 0.33 1 calc PR C -2
H15B H 1.0091 0.5714 0.9257 0.208 Uiso 0.33 1 calc PR C -2
H15C H 1.0443 0.5968 1.0680 0.208 Uiso 0.33 1 calc PR C -2
O10 O 1.0036(10) 0.5672(11) 1.168(2) 0.163(7) Uani 0.33 1 d PDU D -3
C16 C 0.9999(7) 0.4759(10) 1.2010(19) 0.070(4) Uani 0.33 1 d PDU D -3
H16A H 1.0373 0.4488 1.1841 0.105 Uiso 0.33 1 calc PR D -3
H16B H 0.9680 0.4503 1.1422 0.105 Uiso 0.33 1 calc PR D -3
H16C H 0.9918 0.4689 1.2982 0.105 Uiso 0.33 1 calc PR D -3
H7A H 1.236(3) 0.245(4) 1.075(6) 0.105 Uiso 1 1 d . . .
H5A H 1.063(2) 0.264(3) 1.077(2) 0.105 Uiso 1 1 d D . .
H5B H 1.0924(14) 0.271(3) 1.198(4) 0.105 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 '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'
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'
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 Mn1 O1 180 5_757 .
O1 Mn1 O4 88.53(7) 5_757 7_657
O1 Mn1 O4 91.47(7) . 7_657
O1 Mn1 O4 91.47(7) 5_757 3_545
O1 Mn1 O4 88.53(7) . 3_545
O4 Mn1 O4 180 7_657 3_545
O1 Mn1 O3 93.61(7) 5_757 4_646
O1 Mn1 O3 86.39(7) . 4_646
O4 Mn1 O3 91.44(7) 7_657 4_646
O4 Mn1 O3 88.56(7) 3_545 4_646
O1 Mn1 O3 86.39(7) 5_757 8_556
O1 Mn1 O3 93.61(7) . 8_556
O4 Mn1 O3 88.56(7) 7_657 8_556
O4 Mn1 O3 91.44(7) 3_545 8_556
O3 Mn1 O3 180 4_646 8_556
O2 Mn2 O2 159.82(13) 2_757 .
O2 Mn2 O3 101.27(7) 2_757 7_657
O2 Mn2 O3 93.83(9) . 7_657
O2 Mn2 O3 93.83(8) 2_757 8_556
O2 Mn2 O3 101.27(7) . 8_556
O3 Mn2 O3 83.13(9) 7_657 8_556
O2 Mn2 O5 79.08(9) 2_757 .
O2 Mn2 O5 87.83(11) . .
O3 Mn2 O5 171.99(9) 7_657 .
O3 Mn2 O5 88.86(9) 8_556 .
O2 Mn2 O5 87.83(11) 2_757 2_757
O2 Mn2 O5 79.08(9) . 2_757
O3 Mn2 O5 88.86(9) 7_657 2_757
O3 Mn2 O5 171.99(9) 8_556 2_757
O5 Mn2 O5 99.15(16) . 2_757
C4 S3 S4 104.16(10) . .
C7 S4 S3 104.79(10) . .
O1 C1 O2 126.1(2) . .
O1 C1 C2 116.7(2) . .
O2 C1 C2 117.2(2) . .
C6 C2 C3 118.1(2) . .
C6 C2 C1 121.4(2) . .
C3 C2 C1 120.5(2) . .
N1 C3 C2 123.1(2) . .
N1 C4 C5 123.4(3) . .
N1 C4 S3 111.9(2) . .
C5 C4 S3 124.6(2) . .
C6 C5 C4 117.9(3) . .
C5 C6 C2 119.8(3) . .
N2 C7 C11 124.4(2) . .
N2 C7 S4 121.8(2) . .
C11 C7 S4 113.8(2) . .
N2 C8 C9 122.1(3) . .
C8 C9 C10 118.1(2) . .
C8 C9 C12 119.9(2) . .
C10 C9 C12 122.0(2) . .
C11 C10 C9 120.8(3) . .
C7 C11 C10 117.6(3) . .
O4 C12 O3 126.5(2) . .
O4 C12 C9 118.0(2) . .
O3 C12 C9 115.5(2) . .
C3 N1 C4 117.7(2) . .
C7 N2 C8 117.0(2) . .
C1 O1 Mn1 133.51(17) . .
C1 O2 Mn2 129.46(19) . .
C12 O3 Mn2 120.81(15) . 7_657
C12 O3 Mn1 117.55(16) . 4_656
Mn2 O3 Mn1 110.19(8) 7_657 4_656
C12 O4 Mn1 136.73(18) . 3_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.1073(18) 5_757
Mn1 O1 2.1073(18) .
Mn1 O4 2.1985(18) 7_657
Mn1 O4 2.1985(18) 3_545
Mn1 O3 2.2453(18) 4_646
Mn1 O3 2.2453(18) 8_556
Mn2 O2 2.125(2) 2_757
Mn2 O2 2.125(2) .
Mn2 O3 2.1934(18) 7_657
Mn2 O3 2.1934(18) 8_556
Mn2 O5 2.202(2) .
Mn2 O5 2.202(2) 2_757
S3 C4 1.780(3) .
S3 S4 2.0229(11) .
S4 C7 1.789(3) .
C1 O1 1.251(3) .
C1 O2 1.254(3) .
C1 C2 1.500(4) .
C2 C6 1.384(4) .
C2 C3 1.389(4) .
C3 N1 1.334(3) .
C4 N1 1.338(4) .
C4 C5 1.386(4) .
C5 C6 1.379(4) .
C7 N2 1.345(4) .
C7 C11 1.361(4) .
C8 N2 1.361(4) .
C8 C9 1.382(4) .
C9 C10 1.381(4) .
C9 C12 1.501(4) .
C10 C11 1.370(4) .
C12 O4 1.245(3) .
C12 O3 1.286(3) .
O3 Mn2 2.1934(18) 7_657
O3 Mn1 2.2453(18) 4_656
O4 Mn1 2.1985(18) 3_455
O6 C13 1.380(8) .
O8 C14 1.54(2) .
O9 C15 1.488(19) .
O10 C16 1.503(18) .
