#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:15:50 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180384 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/53/7205356.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_7205356
loop_
_publ_author_name
'Xiong, Shunshun'
'Wang, Sujing'
'Tang, Xinjun'
'Wang, Zhiyong'
_publ_section_title
;
 Four new metal--organic frameworks constructed from H2DBTDC-O2
 (H2DBTDC-O2 = dibenzothiophene-5,5′-dioxide-3,7-dicarboxylic
 acid) ligand with guest-responsive photoluminescence
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1646
_journal_paper_doi               10.1039/c0ce00422g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C24 H16 Cd N2 O6 S'
_chemical_formula_weight         572.85
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.289(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.5317(8)
_cell_length_b                   16.6605(6)
_cell_length_c                   22.9353(7)
_cell_measurement_temperature    180(2)
_cell_volume                     7061.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15212
_diffrn_reflns_theta_full        62.63
_diffrn_reflns_theta_max         62.63
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    5.756
_exptl_absorpt_correction_T_max  0.2771
_exptl_absorpt_correction_T_min  0.2450
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5547
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0459
_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)+(0.0645P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                3756
_reflns_number_total             5547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00422G.TXT
_cod_data_source_block           x0433-3
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7205356
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
Cd1 Cd 0.06417(2) 0.93104(2) 0.050223(13) 0.05547(14) Uani 1 1 d . . .
S1 S 0.26393(7) 0.66723(7) 0.29067(5) 0.0589(3) Uani 1 1 d U . .
O6 O 0.4508(2) 0.5667(2) 0.47361(14) 0.0632(9) Uani 1 1 d . . .
O5 O 0.5003(2) 0.6781(2) 0.50824(16) 0.0754(11) Uani 1 1 d . . .
O1 O 0.16234(19) 0.9594(2) 0.12289(14) 0.0633(9) Uani 1 1 d . . .
O2 O 0.1290(2) 0.8330(2) 0.10907(15) 0.0702(10) Uani 1 1 d . . .
O3 O 0.2947(2) 0.6108(2) 0.25204(15) 0.0776(11) Uani 1 1 d . . .
O4 O 0.1982(2) 0.6453(3) 0.31498(16) 0.0817(11) Uani 1 1 d U . .
N1 N -0.0137(2) 0.9486(3) 0.12276(18) 0.0674(12) Uani 1 1 d . . .
C5 C 0.3011(3) 0.8182(3) 0.28871(19) 0.0523(11) Uani 1 1 d . . .
C9 C 0.3294(3) 0.7004(3) 0.34543(18) 0.0508(11) Uani 1 1 d . . .
C11 C 0.4153(3) 0.6904(3) 0.42801(19) 0.0531(12) Uani 1 1 d . . .
C3 C 0.2136(3) 0.7828(3) 0.20823(18) 0.0512(11) Uani 1 1 d . . .
H3 H 0.1844 0.7446 0.1886 0.061 Uiso 1 1 calc R . .
C4 C 0.2567(3) 0.7632(3) 0.25759(18) 0.0510(11) Uani 1 1 d . . .
C10 C 0.3642(3) 0.6539(3) 0.38857(18) 0.0521(12) Uani 1 1 d . . .
H10 H 0.3540 0.5994 0.3914 0.062 Uiso 1 1 calc R . .
N2 N 0.1416(3) 0.9221(4) -0.0222(2) 0.0872(12) Uani 1 1 d U . .
C2 C 0.2154(3) 0.8618(3) 0.18859(19) 0.0545(12) Uani 1 1 d . . .
C8 C 0.3429(3) 0.7818(3) 0.33910(18) 0.0513(11) Uani 1 1 d . . .
C1 C 0.1660(3) 0.8874(3) 0.1362(2) 0.0580(13) Uani 1 1 d . . .
C12 C 0.4274(3) 0.7722(3) 0.4224(2) 0.0584(13) Uani 1 1 d . . .
H12 H 0.4607 0.7971 0.4489 0.070 Uiso 1 1 calc R . .
C13 C 0.3924(3) 0.8176(3) 0.3796(2) 0.0606(13) Uani 1 1 d . . .
H13 H 0.4017 0.8724 0.3776 0.073 Uiso 1 1 calc R . .
C7 C 0.2595(3) 0.9174(3) 0.2188(2) 0.0571(13) Uani 1 1 d . . .
H7 H 0.2603 0.9700 0.2053 0.068 Uiso 1 1 calc R . .
C6 C 0.3027(3) 0.8967(3) 0.2687(2) 0.0610(13) Uani 1 1 d . . .
H6 H 0.3320 0.9348 0.2883 0.073 Uiso 1 1 calc R . .
C23 C -0.0498(4) 0.8866(5) 0.1420(3) 0.098(2) Uani 1 1 d . . .
H23 H -0.0453 0.8371 0.1240 0.118 Uiso 1 1 calc R . .
C20 C -0.0660(5) 1.0295(5) 0.1942(3) 0.108(3) Uani 1 1 d . . .
H20 H -0.0719 1.0798 0.2108 0.130 Uiso 1 1 calc R . .
C19 C -0.0227(4) 1.0191(4) 0.1486(3) 0.0841(18) Uani 1 1 d . . .
H19 H 0.0016 1.0635 0.1351 0.101 Uiso 1 1 calc R . .
C22 C -0.0947(5) 0.8925(5) 0.1887(4) 0.112(3) Uani 1 1 d . . .
H22 H -0.1200 0.8484 0.2014 0.134 Uiso 1 1 calc R . .
C21 C -0.0994(5) 0.9649(6) 0.2139(4) 0.122(3) Uani 1 1 d . . .
H21 H -0.1267 0.9702 0.2461 0.146 Uiso 1 1 calc R . .
C18 C 0.1724(4) 0.9836(5) -0.0452(3) 0.097(2) Uani 1 1 d . . .
H18 H 0.1606 1.0349 -0.0331 0.116 Uiso 1 1 calc R . .
C17 C 0.2224(5) 0.9755(6) -0.0872(4) 0.121(3) Uani 1 1 d . . .
H17 H 0.2430 1.0210 -0.1026 0.145 Uiso 1 1 calc R . .
C16 C 0.2409(6) 0.9035(7) -0.1054(4) 0.146(4) Uani 1 1 d D . .
H16 H 0.2740 0.8976 -0.1336 0.175 Uiso 1 1 calc R . .
C15 C 0.2102(5) 0.8390(6) -0.0819(4) 0.138(2) Uani 1 1 d DU . .
H15 H 0.2240 0.7878 -0.0929 0.166 Uiso 1 1 calc R . .
C14 C 0.1570(5) 0.8477(6) -0.0408(4) 0.131(2) Uani 1 1 d DU . .
H14 H 0.1335 0.8030 -0.0269 0.157 Uiso 1 1 calc R . .
C24 C 0.4577(3) 0.6420(3) 0.47300(19) 0.0553(12) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
N2 Cd1 N1 176.45(19) . . ?
N2 Cd1 O6 87.88(17) . 4 ?
N1 Cd1 O6 88.64(15) . 4 ?
N2 Cd1 O5 88.63(17) . 8_465 ?
N1 Cd1 O5 94.07(16) . 8_465 ?
O6 Cd1 O5 127.47(11) 4 8_465 ?
N2 Cd1 O2 92.84(17) . . ?
N1 Cd1 O2 89.70(14) . . ?
O6 Cd1 O2 147.20(12) 4 . ?
O5 Cd1 O2 85.32(12) 8_465 . ?
N2 Cd1 O1 91.87(15) . . ?
N1 Cd1 O1 87.55(14) . . ?
O6 Cd1 O1 92.42(11) 4 . ?
O5 Cd1 O1 140.08(12) 8_465 . ?
O2 Cd1 O1 54.78(11) . . ?
N2 Cd1 O6 91.66(14) . 8_465 ?
N1 Cd1 O6 88.19(13) . 8_465 ?
O6 Cd1 O6 75.84(12) 4 8_465 ?
O5 Cd1 O6 51.90(11) 8_465 8_465 ?
O2 Cd1 O6 136.84(11) . 8_465 ?
O1 Cd1 O6 167.61(11) . 8_465 ?
N2 Cd1 C1 94.01(16) . . ?
N1 Cd1 C1 87.07(15) . . ?
O6 Cd1 C1 119.42(15) 4 . ?
O5 Cd1 C1 113.11(15) 8_465 . ?
O2 Cd1 C1 27.80(14) . . ?
O1 Cd1 C1 27.04(14) . . ?
O6 Cd1 C1 163.87(15) 8_465 . ?
O4 S1 O3 117.6(3) . . ?
O4 S1 C9 111.3(2) . . ?
O3 S1 C9 111.0(2) . . ?
O4 S1 C4 111.1(2) . . ?
O3 S1 C4 110.3(2) . . ?
C9 S1 C4 92.7(2) . . ?
C24 O6 Cd1 165.9(3) . 4_545 ?
C24 O6 Cd1 85.2(3) . 8_566 ?
Cd1 O6 Cd1 104.16(12) 4_545 8_566 ?
C24 O5 Cd1 99.7(3) . 8_566 ?
C1 O1 Cd1 90.3(3) . . ?
C1 O2 Cd1 91.1(3) . . ?
C23 N1 C19 117.1(5) . . ?
C23 N1 Cd1 120.2(4) . . ?
C19 N1 Cd1 122.6(4) . . ?
C6 C5 C4 118.5(4) . . ?
C6 C5 C8 128.7(4) . . ?
C4 C5 C8 112.8(4) . . ?
C10 C9 C8 123.1(4) . . ?
C10 C9 S1 126.4(4) . . ?
C8 C9 S1 110.5(3) . . ?
C12 C11 C10 118.3(4) . . ?
C12 C11 C24 121.1(5) . . ?
C10 C11 C24 120.6(5) . . ?
C4 C3 C2 117.7(4) . . ?
C3 C4 C5 123.4(4) . . ?
C3 C4 S1 126.0(4) . . ?
C5 C4 S1 110.6(3) . . ?
C9 C10 C11 118.5(4) . . ?
C18 N2 C14 119.0(7) . . ?
C18 N2 Cd1 124.2(5) . . ?
C14 N2 Cd1 116.8(5) . . ?
C7 C2 C3 119.8(4) . . ?
C7 C2 C1 120.5(4) . . ?
C3 C2 C1 119.7(4) . . ?
C9 C8 C13 117.7(4) . . ?
C9 C8 C5 113.3(4) . . ?
C13 C8 C5 129.0(4) . . ?
O1 C1 O2 123.6(4) . . ?
O1 C1 C2 119.1(5) . . ?
O2 C1 C2 117.3(5) . . ?
O1 C1 Cd1 62.7(2) . . ?
O2 C1 Cd1 61.1(2) . . ?
C2 C1 Cd1 173.2(4) . . ?
C13 C12 C11 122.7(5) . . ?
C12 C13 C8 119.8(5) . . ?
C2 C7 C6 121.8(4) . . ?
C5 C6 C7 118.8(5) . . ?
N1 C23 C22 122.9(7) . . ?
C21 C20 C19 117.7(8) . . ?
N1 C19 C20 123.3(6) . . ?
C21 C22 C23 116.8(7) . . ?
C20 C21 C22 122.1(7) . . ?
N2 C18 C17 122.6(8) . . ?
C16 C17 C18 120.5(9) . . ?
C17 C16 C15 118.1(9) . . ?
C16 C15 C14 121.2(10) . . ?
N2 C14 C15 118.5(9) . . ?
O5 C24 O6 122.3(4) . . ?
O5 C24 C11 117.8(5) . . ?
O6 C24 C11 119.9(4) . . ?
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
Cd1 N2 2.279(5) . ?
Cd1 N1 2.301(4) . ?
Cd1 O6 2.337(3) 4 ?
Cd1 O5 2.338(3) 8_465 ?
Cd1 O2 2.386(3) . ?
Cd1 O1 2.420(3) . ?
Cd1 O6 2.636(3) 8_465 ?
Cd1 C1 2.724(5) . ?
S1 O4 1.425(4) . ?
S1 O3 1.439(4) . ?
S1 C9 1.768(4) . ?
S1 C4 1.771(5) . ?
O6 C24 1.262(6) . ?
O6 Cd1 2.337(3) 4_545 ?
O6 Cd1 2.636(3) 8_566 ?
O5 C24 1.241(6) . ?
O5 Cd1 2.338(3) 8_566 ?
O1 C1 1.238(6) . ?
O2 C1 1.271(6) . ?
N1 C23 1.324(8) . ?
N1 C19 1.331(7) . ?
C5 C6 1.387(7) . ?
C5 C4 1.392(6) . ?
C5 C8 1.473(6) . ?
C9 C10 1.379(6) . ?
C9 C8 1.389(7) . ?
C11 C12 1.388(7) . ?
C11 C10 1.399(7) . ?
C11 C24 1.487(7) . ?
C3 C4 1.375(6) . ?
C3 C2 1.393(7) . ?
N2 C18 1.303(9) . ?
N2 C14 1.349(10) . ?
C2 C7 1.386(7) . ?
C2 C1 1.516(6) . ?
C8 C13 1.391(6) . ?
C12 C13 1.364(6) . ?
C7 C6 1.390(6) . ?
C23 C22 1.407(10) . ?
C20 C21 1.337(11) . ?
C20 C19 1.378(9) . ?
C22 C21 1.343(11) . ?
C18 C17 1.393(10) . ?
C17 C16 1.323(12) . ?
C16 C15 1.347(11) . ?
C15 C14 1.422(10) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.313 0.181 0.039 3256 57 ' '
