#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:29:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180508 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/77/7217784.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_7217784
loop_
_publ_author_name
'Wu, Cheng-You'
'Raja, Duraisamy Senthil'
'Yang, Chun-Chuen'
'Yeh, Chun-Ting'
'Chen, Yu-Ru'
'Li, Chen-Yu'
'Ko, Bao-Tsan'
'Lin, Chia-Her'
_publ_section_title
;
 Evaluation of structural transformation in 2D metal--organic frameworks
 based on a 4,4′-sulfonyldibenzoate linker: microwave-assisted
 solvothermal synthesis, characterization and applications
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              9308
_journal_paper_doi               10.1039/C4CE01201A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C14 H10 Mn O7 S'
_chemical_formula_sum            'C14 H10 Mn O7 S'
_chemical_formula_weight         377.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.118(3)
_cell_angle_beta                 102.502(3)
_cell_angle_gamma                99.816(2)
_cell_formula_units_Z            2
_cell_length_a                   5.9980(2)
_cell_length_b                   11.8959(4)
_cell_length_c                   13.0287(7)
_cell_measurement_reflns_used    7926
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.2539
_cell_measurement_theta_min      3.1280
_cell_volume                     807.50(6)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13815
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0492
_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)+(0.0419P)²+2.0381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                3240
_reflns_number_total             3960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01201a2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7217780--7217784.cif.'
_cod_original_cell_volume        807.49(6)
_cod_database_code               7217784
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Mn1 Mn 0.73607(8) 0.43540(5) 0.01787(4) 0.01917(14) Uani 1 1 d .
S2 S 0.59850(15) 0.74855(8) 0.72547(7) 0.02349(19) Uani 1 1 d .
O1S O 0.8198(5) 0.3085(3) 0.0978(2) 0.0375(6) Uani 1 1 d .
H1SA H 0.7458 0.3119 0.1473 0.056 Uiso 1 1 d .
H1SB H 0.9695 0.3303 0.1320 0.056 Uiso 1 1 d .
O1 O 0.3792(5) 0.5978(3) 0.1599(2) 0.0397(7) Uani 1 1 d .
O2 O 0.7150(5) 0.5395(3) 0.1902(2) 0.0333(6) Uani 1 1 d .
O3 O 1.0484(4) 1.3820(2) 0.9568(2) 0.0274(5) Uani 1 1 d .
O4 O 1.3782(4) 1.3196(2) 0.9732(2) 0.0340(6) Uani 1 1 d .
O5 O 0.7336(5) 0.6820(2) 0.7748(2) 0.0327(6) Uani 1 1 d .
O6 O 0.3605(4) 0.7426(2) 0.7324(2) 0.0336(6) Uani 1 1 d .
C1 C 0.5527(6) 0.5822(3) 0.2214(3) 0.0269(7) Uani 1 1 d .
C2 C 0.5619(6) 0.6210(3) 0.3477(3) 0.0262(7) Uani 1 1 d .
C3 C 0.3882(7) 0.6703(4) 0.3871(3) 0.0345(8) Uani 1 1 d .
H3A H 0.2641 0.6780 0.3357 0.041 Uiso 1 1 calc R
C4 C 0.3976(7) 0.7084(4) 0.5031(3) 0.0337(8) Uani 1 1 d .
H4A H 0.2810 0.7419 0.5299 0.040 Uiso 1 1 calc R
C5 C 0.5825(6) 0.6959(3) 0.5778(3) 0.0231(7) Uani 1 1 d .
C6 C 0.7575(6) 0.6447(4) 0.5392(3) 0.0299(8) Uani 1 1 d .
H6B H 0.8809 0.6363 0.5904 0.036 Uiso 1 1 calc R
C7 C 0.7437(6) 0.6066(4) 0.4230(3) 0.0304(8) Uani 1 1 d .
H7A H 0.8578 0.5711 0.3955 0.036 Uiso 1 1 calc R
C8 C 0.7625(6) 0.9101(3) 0.7911(3) 0.0224(6) Uani 1 1 d .
C9 C 0.6453(6) 0.9988(3) 0.7826(3) 0.0332(8) Uani 1 1 d .
H9A H 0.4832 0.9741 0.7439 0.040 Uiso 1 1 calc R
C10 C 0.7739(6) 1.1247(3) 0.8329(3) 0.0328(8) Uani 1 1 d .
H10A H 0.6976 1.1851 0.8278 0.039 Uiso 1 1 calc R
C11 C 1.0145(6) 1.1614(3) 0.8905(3) 0.0235(7) Uani 1 1 d .
C12 C 1.1289(6) 1.0711(3) 0.8963(3) 0.0322(8) Uani 1 1 d .
H12A H 1.2914 1.0958 0.9341 0.039 Uiso 1 1 calc R
C13 C 1.0038(6) 0.9444(3) 0.8462(3) 0.0335(8) Uani 1 1 d .
H13A H 1.0809 0.8838 0.8497 0.040 Uiso 1 1 calc R
C14 C 1.1585(6) 1.2976(3) 0.9449(3) 0.0228(7) Uani 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'
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 Mn1 O2 145.25(11) 2_665 .
O1 Mn1 O4 82.29(11) 2_665 1_444
O2 Mn1 O4 88.21(10) . 1_444
O1 Mn1 O3 84.25(11) 2_665 2_776
O2 Mn1 O3 84.78(10) . 2_776
O4 Mn1 O3 145.07(10) 1_444 2_776
O1 Mn1 O1S 130.91(11) 2_665 .
O2 Mn1 O1S 79.80(10) . .
O4 Mn1 O1S 81.33(10) 1_444 .
O3 Mn1 O1S 130.47(10) 2_776 .
O1 Mn1 O3 78.16(10) 2_665 1_544
O2 Mn1 O3 131.07(10) . 1_544
O4 Mn1 O3 129.72(9) 1_444 1_544
O3 Mn1 O3 77.99(9) 2_776 1_544
O1S Mn1 O3 77.70(9) . 1_544
O5 S2 O6 118.78(16) . .
O5 S2 C5 108.76(16) . .
O6 S2 C5 107.64(15) . .
O5 S2 C8 108.37(16) . .
O6 S2 C8 107.82(16) . .
C5 S2 C8 104.57(15) . .
Mn1 O1S H1SA 110.4 . .
Mn1 O1S H1SB 109.7 . .
H1SA O1S H1SB 109.2 . .
C1 O1 Mn1 134.0(2) . 2_665
C1 O2 Mn1 130.4(2) . .
C14 O3 Mn1 114.38(19) . 2_776
C14 O3 Mn1 140.1(2) . 1_566
Mn1 O3 Mn1 102.01(9) 2_776 1_566
C14 O4 Mn1 153.9(2) . 1_666
O2 C1 O1 127.3(3) . .
O2 C1 C2 117.6(3) . .
O1 C1 C2 115.1(3) . .
C7 C2 C3 120.1(3) . .
C7 C2 C1 120.0(3) . .
C3 C2 C1 119.9(3) . .
C2 C3 C4 120.4(3) . .
C2 C3 H3A 119.8 . .
C4 C3 H3A 119.8 . .
C5 C4 C3 118.9(3) . .
C5 C4 H4A 120.6 . .
C3 C4 H4A 120.6 . .
C4 C5 C6 121.5(3) . .
C4 C5 S2 118.7(3) . .
C6 C5 S2 119.8(3) . .
C7 C6 C5 118.6(3) . .
C7 C6 H6B 120.7 . .
C5 C6 H6B 120.7 . .
C2 C7 C6 120.5(3) . .
C2 C7 H7A 119.8 . .
C6 C7 H7A 119.8 . .
C13 C8 C9 121.5(3) . .
C13 C8 S2 119.6(3) . .
C9 C8 S2 118.9(3) . .
C10 C9 C8 118.8(3) . .
C10 C9 H9A 120.6 . .
C8 C9 H9A 120.6 . .
C11 C10 C9 120.6(3) . .
C11 C10 H10A 119.7 . .
C9 C10 H10A 119.7 . .
C10 C11 C12 119.7(3) . .
C10 C11 C14 121.5(3) . .
C12 C11 C14 118.8(3) . .
C11 C12 C13 120.8(3) . .
C11 C12 H12A 119.6 . .
C13 C12 H12A 119.6 . .
C8 C13 C12 118.6(3) . .
C8 C13 H13A 120.7 . .
C12 C13 H13A 120.7 . .
O4 C14 O3 124.4(3) . .
O4 C14 C11 117.3(3) . .
O3 C14 C11 118.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.126(2) 2_665
Mn1 O2 2.162(2) .
Mn1 O4 2.166(2) 1_444
Mn1 O3 2.195(2) 2_776
Mn1 O1S 2.198(3) .
Mn1 O3 2.284(2) 1_544
S2 O5 1.440(3) .
S2 O6 1.441(3) .
S2 C5 1.760(3) .
S2 C8 1.773(3) .
O1S H1SA 0.8509 .
O1S H1SB 0.8556 .
O1 C1 1.256(4) .
O1 Mn1 2.126(2) 2_665
O2 C1 1.247(4) .
O3 C14 1.273(4) .
O3 Mn1 2.195(2) 2_776
O3 Mn1 2.284(2) 1_566
O4 C14 1.241(4) .
O4 Mn1 2.166(2) 1_666
C1 C2 1.518(4) .
C2 C7 1.381(5) .
C2 C3 1.381(5) .
C3 C4 1.389(5) .
C3 H3A 0.9300 .
C4 C5 1.378(5) .
C4 H4A 0.9300 .
C5 C6 1.393(5) .
C6 C7 1.386(5) .
C6 H6B 0.9300 .
C7 H7A 0.9300 .
C8 C13 1.380(5) .
C8 C9 1.389(5) .
C9 C10 1.384(5) .
C9 H9A 0.9300 .
C10 C11 1.381(5) .
C10 H10A 0.9300 .
C11 C12 1.386(5) .
C11 C14 1.505(4) .
C12 C13 1.387(5) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
