#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:23:06 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/50/4345055.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_4345055
loop_
_publ_author_name
'Cheng, Qing'
'Han, Xiao'
'Tong, Yue'
'Huang, Chao'
'Ding, Jie'
'Hou, Hongwei'
_publ_section_title
;
 Two 3D Cd(II) Metal-Organic Frameworks Linked by Benzothiadiazole
 Dicarboxylates: Fantastic S@Cd6 Cage, Benzothiadiazole Antidimmer, and
 Dual Emission.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1696
_journal_page_last               1705
_journal_paper_doi               10.1021/acs.inorgchem.6b02863
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety
'0.33(C144 H36 Cd18 N36 O72 S21), 3(O), 3(H2 O)'
_chemical_formula_sum            'C48 H24 Cd6 N12 O30 S7'
_chemical_formula_weight         2147.61
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-11-21
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   19.377(3)
_cell_length_b                   19.377(3)
_cell_length_c                   19.810(4)
_cell_measurement_reflns_used    6167
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.8924
_cell_measurement_theta_min      2.1020
_cell_volume                     6441.5(19)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
????
;
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 45.1929
              2theta: -19.8941
scan:
    Number of images: 189
               Slice: -110.0000 - -15.5000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 45.1929
              2theta: -19.8941
;
_diffrn_measurement_device
;
Saturn724 (4x4 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0013
_diffrn_orient_matrix_UB_12      0.0584
_diffrn_orient_matrix_UB_13      -0.0119
_diffrn_orient_matrix_UB_21      -0.0008
_diffrn_orient_matrix_UB_22      0.0395
_diffrn_orient_matrix_UB_23      0.0446
_diffrn_orient_matrix_UB_31      0.0505
_diffrn_orient_matrix_UB_32      0.0011
_diffrn_orient_matrix_UB_33      -0.0001
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13585
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.900
_diffrn_reflns_theta_min         2.102
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8366
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0515P)²+15.0957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3124
_reflns_number_total             3413
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02863_si_003.cif
_cod_data_source_block           a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4345055.cif.
;
_cod_original_cell_volume        6442(2)
_cod_database_code               4345055
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_diffrn_number_total             3416
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O5(0.5) O6(0.5) H6a(0.5) H6b(0.5)
3.a Riding coordinates:
 O6(H6a,H6b)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.31704(2) 0.77862(2) 0.58215(2) 0.02498(11) Uani 1 1 d . . .
O1 O 0.54586(19) 0.80854(19) 0.51133(17) 0.0486(8) Uani 1 1 d . . .
O2 O 0.41979(17) 0.76686(16) 0.53327(15) 0.0335(6) Uani 1 1 d . . .
O3 O 0.58311(16) 1.14375(15) 0.33767(13) 0.0312(6) Uani 1 1 d . . .
O4 O 0.47008(17) 1.06300(17) 0.28659(15) 0.0374(7) Uani 1 1 d . . .
N1 N 0.3611(2) 0.8704(2) 0.49305(17) 0.0357(8) Uani 1 1 d . . .
N2 N 0.3765(2) 0.9771(2) 0.41589(18) 0.0394(8) Uani 1 1 d . . .
S1 S 0.31385(7) 0.91515(8) 0.46851(7) 0.0517(3) Uani 1 1 d . . .
S2 S 0.3333 0.6667 0.6667 0.0200(4) Uani 1 6 d S T P
C1 C 0.4860(2) 0.8160(2) 0.5049(2) 0.0290(8) Uani 1 1 d . . .
C2 C 0.4910(2) 0.8815(2) 0.46246(19) 0.0285(8) Uani 1 1 d . . .
C3 C 0.5573(2) 0.9248(2) 0.4231(2) 0.0395(10) Uani 1 1 d . . .
H3 H 0.5977 0.9123 0.4245 0.047 Uiso 1 1 calc R . .
C4 C 0.5670(2) 0.9881(2) 0.3801(2) 0.0390(10) Uani 1 1 d . . .
H4 H 0.6133 1.0155 0.3546 0.047 Uiso 1 1 calc R . .
C5 C 0.5100(2) 1.0092(2) 0.3756(2) 0.0291(8) Uani 1 1 d . . .
C6 C 0.4395(2) 0.9653(2) 0.41446(19) 0.0287(8) Uani 1 1 d . . .
C7 C 0.4303(2) 0.9028(2) 0.45853(18) 0.0271(8) Uani 1 1 d . . .
C8 C 0.5211(2) 1.0759(2) 0.33045(19) 0.0274(8) Uani 1 1 d . . .
O5 O 0.7170(4) 0.9121(5) 0.5192(5) 0.082(3) Uani 0.5 1 d . . .
O6 O 0.7916(8) 1.0269(7) 0.4133(5) 0.127(5) Uani 0.5 1 d . . .
H6A H 0.7635 0.9962 0.4451 0.153 Uiso 0.5 1 d R . .
H6B H 0.7776 1.0609 0.4038 0.153 Uiso 0.5 1 d 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'
Cd Cd -0.8075 1.2024 '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 Cd1 S2 121.81(7) 2_665 .
O2 Cd1 O1 52.86(9) 2_665 2_665
O2 Cd1 O1 117.82(11) . 2_665
O2 Cd1 O2 84.82(14) . 2_665
O2 Cd1 O3 148.61(9) 2_665 10_676
O2 Cd1 O3 82.76(10) . 10_676
O2 Cd1 O3 149.63(9) . 6_465
O2 Cd1 O4 150.26(9) . 6_465
O2 Cd1 O4 119.67(10) 2_665 6_465
O2 Cd1 N1 75.87(10) . .
O2 Cd1 S2 74.88(7) 2_665 .
O2 Cd1 S2 75.32(7) . .
O3 Cd1 O1 81.99(11) 6_465 2_665
O3 Cd1 O1 155.54(10) 10_676 2_665
O3 Cd1 O2 91.07(10) 6_465 2_665
O3 Cd1 O3 85.40(3) 6_465 10_676
O3 Cd1 O4 82.74(10) 10_676 6_465
O3 Cd1 O4 53.80(9) 6_465 6_465
O3 Cd1 N1 133.74(10) 6_465 .
O3 Cd1 S2 74.56(6) 6_465 .
O3 Cd1 S2 74.11(6) 10_676 .
O4 Cd1 O1 72.89(10) 6_465 2_665
O4 Cd1 S2 124.73(7) 6_465 .
N1 Cd1 O1 75.73(11) . 2_665
N1 Cd1 O2 106.03(11) . 2_665
N1 Cd1 O3 98.70(11) . 10_676
N1 Cd1 O4 80.85(11) . 6_465
N1 Cd1 S2 150.97(8) . .
C1 O1 Cd1 88.7(2) . 3_565
Cd1 O2 Cd1 120.19(11) . 3_565
C1 O2 Cd1 134.2(2) . .
C1 O2 Cd1 97.5(2) . 3_565
Cd1 O3 Cd1 120.45(11) 8_664 10_676
C8 O3 Cd1 95.8(2) . 8_664
C8 O3 Cd1 141.4(2) . 10_676
C8 O4 Cd1 88.3(2) . 8_664
S1 N1 Cd1 122.98(18) . .
C7 N1 Cd1 129.5(3) . .
C7 N1 S1 107.2(3) . .
C6 N2 S1 107.4(3) . .
N2 S1 N1 100.26(18) . .
Cd1 S2 Cd1 90.401(12) . 15_556
Cd1 S2 Cd1 89.598(12) . 3_565
Cd1 S2 Cd1 89.597(12) . 2_665
Cd1 S2 Cd1 90.403(12) 13_566 2_665
Cd1 S2 Cd1 89.597(12) 14_456 13_566
Cd1 S2 Cd1 90.404(12) 13_566 3_565
Cd1 S2 Cd1 180.0 . 13_566
Cd1 S2 Cd1 90.402(12) . 14_456
Cd1 S2 Cd1 90.404(12) 14_456 3_565
Cd1 S2 Cd1 180.0 15_556 3_565
Cd1 S2 Cd1 89.597(12) 2_665 3_565
Cd1 S2 Cd1 89.595(12) 15_556 14_456
Cd1 S2 Cd1 180.0 14_456 2_665
Cd1 S2 Cd1 90.403(12) 15_556 2_665
Cd1 S2 Cd1 89.596(12) 15_556 13_566
O1 C1 O2 120.9(4) . .
O1 C1 C2 119.3(4) . .
O2 C1 C2 119.8(3) . .
C3 C2 C1 119.2(4) . .
C3 C2 C7 116.4(3) . .
C7 C2 C1 124.4(3) . .
C2 C3 H3 118.4 . .
C2 C3 C4 123.2(4) . .
C4 C3 H3 118.4 . .
C3 C4 H4 119.4 . .
C5 C4 C3 121.3(4) . .
C5 C4 H4 119.4 . .
C4 C5 C6 117.9(3) . .
C4 C5 C8 120.7(3) . .
C6 C5 C8 121.4(3) . .
N2 C6 C5 126.2(4) . .
N2 C6 C7 112.9(3) . .
C5 C6 C7 120.9(3) . .
N1 C7 C2 127.4(3) . .
N1 C7 C6 112.3(3) . .
C6 C7 C2 120.3(3) . .
O3 C8 C5 118.7(3) . .
O4 C8 O3 122.2(3) . .
O4 C8 C5 119.2(3) . .
H6A O6 H6B 111.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.566(3) 2_665
Cd1 O2 2.325(3) .
Cd1 O2 2.356(3) 2_665
Cd1 O3 2.370(3) 10_676
Cd1 O3 2.338(3) 6_465
Cd1 O4 2.513(3) 6_465
Cd1 N1 2.343(3) .
Cd1 S2 2.8799(4) .
O1 Cd1 2.566(3) 3_565
O1 C1 1.245(5) .
O2 Cd1 2.357(3) 3_565
O2 C1 1.282(5) .
O3 Cd1 2.370(3) 10_676
O3 Cd1 2.338(3) 8_664
O3 C8 1.270(4) .
O4 Cd1 2.513(3) 8_664
O4 C8 1.244(5) .
N1 S1 1.618(3) .
N1 C7 1.348(5) .
N2 S1 1.595(4) .
N2 C6 1.350(5) .
S2 Cd1 2.8799(4) 14_456
S2 Cd1 2.8799(4) 2_665
S2 Cd1 2.8799(4) 13_566
S2 Cd1 2.8799(4) 3_565
S2 Cd1 2.8800(4) 15_556
C1 C2 1.485(5) .
C2 C3 1.372(5) .
C2 C7 1.432(5) .
C3 H3 0.9300 .
C3 C4 1.425(6) .
C4 H4 0.9300 .
C4 C5 1.360(5) .
C5 C6 1.421(5) .
C5 C8 1.497(5) .
C6 C7 1.430(5) .
O6 H6A 0.8501 .
O6 H6B 0.8501 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O6 H6A O5 0.85 2.04 2.869(12) 164.8
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Cd1 O1 C1 O2 1.5(4) 3_565
Cd1 O1 C1 C2 -176.9(3) 3_565
Cd1 O2 C1 O1 145.0(3) .
Cd1 O2 C1 O1 -1.7(4) 3_565
Cd1 O2 C1 C2 -36.6(6) .
Cd1 O2 C1 C2 176.8(3) 3_565
Cd1 O3 C8 O4 159.4(3) 10_676
Cd1 O3 C8 O4 -1.3(4) 8_664
Cd1 O3 C8 C5 177.8(3) 8_664
Cd1 O3 C8 C5 -21.6(6) 10_676
Cd1 O4 C8 O3 1.2(4) 8_664
Cd1 O4 C8 C5 -177.9(3) 8_664
Cd1 N1 S1 N2 172.2(2) .
Cd1 N1 C7 C2 8.3(6) .
Cd1 N1 C7 C6 -171.3(3) .
O1 C1 C2 C3 9.8(6) .
O1 C1 C2 C7 -171.1(4) .
O2 C1 C2 C3 -168.6(4) .
O2 C1 C2 C7 10.4(6) .
N2 C6 C7 N1 -1.3(5) .
N2 C6 C7 C2 179.0(4) .
S1 N1 C7 C2 -178.9(3) .
S1 N1 C7 C6 1.5(4) .
S1 N2 C6 C5 -178.2(3) .
S1 N2 C6 C7 0.5(4) .
C1 C2 C3 C4 179.2(4) .
C1 C2 C7 N1 2.4(6) .
C1 C2 C7 C6 -178.0(4) .
C2 C3 C4 C5 -0.2(7) .
C3 C2 C7 N1 -178.6(4) .
C3 C2 C7 C6 1.0(6) .
C3 C4 C5 C6 -1.0(6) .
C3 C4 C5 C8 179.8(4) .
C4 C5 C6 N2 -179.2(4) .
C4 C5 C6 C7 2.1(6) .
C4 C5 C8 O3 -55.1(6) .
C4 C5 C8 O4 124.0(4) .
C5 C6 C7 N1 177.4(4) .
C5 C6 C7 C2 -2.2(6) .
C6 N2 S1 N1 0.3(3) .
C6 C5 C8 O3 125.7(4) .
C6 C5 C8 O4 -55.2(5) .
C7 N1 S1 N2 -1.1(3) .
C7 C2 C3 C4 0.1(6) .
C8 C5 C6 N2 -0.1(6) .
C8 C5 C6 C7 -178.7(3) .
