#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:29:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180508 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/77/7217783.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_7217783
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         'C16 H13 Mn O7 S'
_chemical_formula_sum            'C16 H13 Mn O7 S'
_chemical_formula_weight         404.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 93.6990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1610(5)
_cell_length_b                   7.3197(3)
_cell_length_c                   22.3295(10)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.2721
_cell_measurement_theta_min      2.2597
_cell_volume                     1657.31(13)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14612
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0572
_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)+(0.0517P)²+8.3258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                3714
_reflns_number_total             4090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01201a2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7217780--7217784.cif.'
_cod_database_code               7217783
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Mn1 Mn 0.70056(5) 0.29595(7) 0.24471(2) 0.01028(16) Uani 1 1 d .
S2 S 1.25038(9) 0.75112(12) 0.51793(4) 0.01101(19) Uani 1 1 d .
C1 C 0.8639(3) 0.4406(5) 0.32900(16) 0.0108(6) Uani 1 1 d .
C2 C 0.9556(4) 0.5120(5) 0.37861(16) 0.0121(7) Uani 1 1 d .
C3 C 1.0653(4) 0.4090(5) 0.39939(17) 0.0160(7) Uani 1 1 d .
H3A H 1.0788 0.2934 0.3836 0.019 Uiso 1 1 calc R
C4 C 1.1539(4) 0.4789(5) 0.44347(18) 0.0156(7) Uani 1 1 d .
H4A H 1.2280 0.4122 0.4569 0.019 Uiso 1 1 calc R
C5 C 1.1298(3) 0.6515(5) 0.46727(15) 0.0107(7) Uani 1 1 d .
C6 C 1.0193(4) 0.7520(5) 0.44875(16) 0.0132(7) Uani 1 1 d .
H6A H 1.0042 0.8653 0.4658 0.016 Uiso 1 1 calc R
C7 C 0.9312(4) 0.6819(5) 0.40443(17) 0.0130(7) Uani 1 1 d .
H7A H 0.8561 0.7477 0.3919 0.016 Uiso 1 1 calc R
C8 C 1.3600(3) 0.8407(5) 0.46701(16) 0.0116(7) Uani 1 1 d .
C9 C 1.4570(4) 0.7272(5) 0.44662(17) 0.0151(7) Uani 1 1 d .
H9A H 1.4684 0.6099 0.4621 0.018 Uiso 1 1 calc R
C10 C 1.5368(4) 0.7907(5) 0.40294(18) 0.0156(7) Uani 1 1 d .
H10A H 1.6024 0.7162 0.3890 0.019 Uiso 1 1 calc R
C11 C 1.5179(3) 0.9674(5) 0.37997(16) 0.0106(7) Uani 1 1 d .
C12 C 1.4215(4) 1.0804(5) 0.40153(17) 0.0146(7) Uani 1 1 d .
H12A H 1.4103 1.1983 0.3866 0.017 Uiso 1 1 calc R
C13 C 1.3419(4) 1.0172(5) 0.44531(17) 0.0145(7) Uani 1 1 d .
H13A H 1.2773 1.0920 0.4599 0.017 Uiso 1 1 calc R
C14 C 0.8967(4) 0.5305(5) 0.16829(16) 0.0122(7) Uani 1 1 d .
O1 O 0.7740(3) 0.5452(3) 0.30574(11) 0.0122(5) Uani 1 1 d .
O2 O 0.8770(3) 0.2804(3) 0.30994(12) 0.0160(6) Uani 1 1 d .
O3 O 0.8001(3) 0.4309(3) 0.17893(12) 0.0145(5) Uani 1 1 d .
O4 O 0.9274(3) 0.6773(4) 0.19554(13) 0.0168(6) Uani 1 1 d .
O5 O 1.1903(3) 0.9004(4) 0.54813(12) 0.0154(5) Uani 1 1 d .
O6 O 1.3171(3) 0.6078(4) 0.55204(12) 0.0162(6) Uani 1 1 d .
O1S O 0.5309(3) 0.4400(4) 0.20444(13) 0.0176(6) Uani 1 1 d .
C1S C 0.3949(5) 0.4273(7) 0.2173(3) 0.0407(14) Uani 1 1 d .
H1SA H 0.3735 0.3009 0.2254 0.049 Uiso 1 1 calc R
H1SB H 0.3401 0.4668 0.1825 0.049 Uiso 1 1 calc R
C2S C 0.3653(9) 0.5428(10) 0.2705(5) 0.090(3) Uani 1 1 d .
H2SA H 0.2743 0.5286 0.2786 0.135 Uiso 1 1 calc R
H2SB H 0.3827 0.6687 0.2619 0.135 Uiso 1 1 calc R
H2SC H 0.4201 0.5047 0.3049 0.135 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'
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
O3 Mn1 O4 170.93(11) . 2_645
O3 Mn1 O1S 83.47(11) . .
O4 Mn1 O1S 87.50(11) 2_645 .
O3 Mn1 O1 87.46(10) . 2_645
O4 Mn1 O1 94.52(10) 2_645 2_645
O1S Mn1 O1 108.27(10) . 2_645
O3 Mn1 O2 94.46(11) . .
O4 Mn1 O2 93.90(11) 2_645 .
O1S Mn1 O2 151.31(10) . .
O1 Mn1 O2 100.19(10) 2_645 .
O3 Mn1 O1 83.76(10) . .
O4 Mn1 O1 97.90(10) 2_645 .
O1S Mn1 O1 94.39(10) . .
O1 Mn1 O1 154.58(4) 2_645 .
O2 Mn1 O1 57.01(9) . .
O6 S2 O5 120.29(17) . .
O6 S2 C8 108.39(17) . .
O5 S2 C8 108.86(17) . .
O6 S2 C5 108.69(16) . .
O5 S2 C5 108.37(17) . .
C8 S2 C5 100.41(17) . .
O2 C1 O1 120.7(3) . .
O2 C1 C2 120.1(3) . .
O1 C1 C2 119.2(3) . .
C3 C2 C7 120.0(3) . .
C3 C2 C1 120.2(3) . .
C7 C2 C1 119.8(3) . .
C4 C3 C2 120.2(3) . .
C4 C3 H3A 119.9 . .
C2 C3 H3A 119.9 . .
C3 C4 C5 118.7(3) . .
C3 C4 H4A 120.6 . .
C5 C4 H4A 120.6 . .
C6 C5 C4 121.7(3) . .
C6 C5 S2 119.1(3) . .
C4 C5 S2 119.0(3) . .
C5 C6 C7 119.4(3) . .
C5 C6 H6A 120.3 . .
C7 C6 H6A 120.3 . .
C6 C7 C2 119.9(3) . .
C6 C7 H7A 120.0 . .
C2 C7 H7A 120.0 . .
C9 C8 C13 121.6(3) . .
C9 C8 S2 118.6(3) . .
C13 C8 S2 119.6(3) . .
C10 C9 C8 119.3(3) . .
C10 C9 H9A 120.3 . .
C8 C9 H9A 120.3 . .
C9 C10 C11 119.6(3) . .
C9 C10 H10A 120.2 . .
C11 C10 H10A 120.2 . .
C12 C11 C10 120.3(3) . .
C12 C11 C14 121.2(3) . 2_755
C10 C11 C14 118.4(3) . 2_755
C13 C12 C11 120.1(3) . .
C13 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C8 C13 C12 119.1(3) . .
C8 C13 H13A 120.5 . .
C12 C13 H13A 120.5 . .
O3 C14 O4 125.0(4) . .
O3 C14 C11 116.9(3) . 2_745
O4 C14 C11 118.2(3) . 2_745
C1 O1 Mn1 127.6(2) . 2_655
C1 O1 Mn1 87.9(2) . .
Mn1 O1 Mn1 113.27(11) 2_655 .
C1 O2 Mn1 94.3(2) . .
C14 O3 Mn1 145.9(2) . .
C14 O4 Mn1 120.8(2) . 2_655
C1S O1S Mn1 129.6(3) . .
O1S C1S C2S 111.5(5) . .
O1S C1S H1SA 109.3 . .
C2S C1S H1SA 109.3 . .
O1S C1S H1SB 109.3 . .
C2S C1S H1SB 109.3 . .
H1SA C1S H1SB 108.0 . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.085(3) .
Mn1 O4 2.109(3) 2_645
Mn1 O1S 2.166(3) .
Mn1 O1 2.178(2) 2_645
Mn1 O2 2.239(3) .
Mn1 O1 2.369(3) .
S2 O6 1.440(3) .
S2 O5 1.441(3) .
S2 C8 1.769(4) .
S2 C5 1.770(3) .
C1 O2 1.258(4) .
C1 O1 1.276(4) .
C1 C2 1.495(5) .
C2 C3 1.399(5) .
C2 C7 1.399(5) .
C3 C4 1.389(5) .
C3 H3A 0.9300 .
C4 C5 1.398(5) .
C4 H4A 0.9300 .
C5 C6 1.383(5) .
C6 C7 1.389(5) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.388(5) .
C8 C13 1.388(5) .
C9 C10 1.388(5) .
C9 H9A 0.9300 .
C10 C11 1.401(5) .
C10 H10A 0.9300 .
C11 C12 1.392(5) .
C11 C14 1.499(5) 2_755
C12 C13 1.388(5) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 O3 1.258(4) .
C14 O4 1.264(4) .
C14 C11 1.499(5) 2_745
O1 Mn1 2.178(2) 2_655
O4 Mn1 2.109(3) 2_655
O1S C1S 1.432(5) .
C1S C2S 1.503(10) .
C1S H1SA 0.9700 .
C1S H1SB 0.9700 .
C2S H2SA 0.9600 .
C2S H2SB 0.9600 .
C2S H2SC 0.9600 .
