#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:09:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179654 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/07/4510760.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_4510760
loop_
_publ_author_name
'Shi, Zhi-Qiang'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Six New 2D or 3D Metal--Organic Frameworks Based on
 Bithiophene-Containing Ligand and Dicarboxylates: Syntheses, Structures,
 and Properties
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3078
_journal_paper_doi               10.1021/cg400490y
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C26 H14 Cd F6 N O4 S'
_chemical_formula_sum            'C26 H14 Cd F6 N O4 S'
_chemical_formula_weight         662.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 96.924(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9717(15)
_cell_length_b                   7.6328(7)
_cell_length_c                   23.774(2)
_cell_measurement_reflns_used    6536
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.27
_cell_volume                     2877.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15595
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.9153
_exptl_absorpt_correction_T_min  0.7739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0709P)²+0.3694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                4456
_reflns_number_total             5050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400490y_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2877.1(5)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4510760
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
C1 C 0.4002(2) -0.2956(5) 0.42380(14) 0.0487(8) Uani 1 1 d U
C2 C 0.3457(2) -0.1995(4) 0.37832(13) 0.0418(7) Uani 1 1 d U
C3 C 0.2740(2) -0.2757(5) 0.35122(15) 0.0543(8) Uani 1 1 d U
H3 H 0.2579 -0.3856 0.3629 0.065 Uiso 1 1 calc R
C4 C 0.2254(2) -0.1933(5) 0.30709(16) 0.0544(8) Uani 1 1 d U
H4 H 0.1772 -0.2480 0.2895 0.065 Uiso 1 1 calc R
C5 C 0.24796(19) -0.0303(4) 0.28883(13) 0.0443(7) Uani 1 1 d U
C6 C 0.3187(2) 0.0497(4) 0.31722(13) 0.0439(7) Uani 1 1 d U
H6 H 0.3338 0.1613 0.3064 0.053 Uiso 1 1 calc R
C7 C 0.3673(2) -0.0333(5) 0.36133(14) 0.0540(5) Uani 1 1 d U
H7 H 0.4146 0.0224 0.3797 0.065 Uiso 1 1 calc R
C8 C 0.1978(2) 0.0710(5) 0.23953(14) 0.0540(5) Uani 1 1 d U
C9 C 0.1407(2) -0.0524(5) 0.19920(14) 0.0540(5) Uani 1 1 d U
C10 C 0.1416(2) 0.2032(6) 0.26620(17) 0.0615(9) Uani 1 1 d U
C11 C 0.2580(2) 0.1583(4) 0.20168(14) 0.0455(7) Uani 1 1 d U
C12 C 0.2448(2) 0.3252(5) 0.17823(15) 0.0522(8) Uani 1 1 d U
H12 H 0.1992 0.3920 0.1867 0.063 Uiso 1 1 calc R
C13 C 0.2987(2) 0.3910(5) 0.14275(14) 0.0515(8) Uani 1 1 d U
H13 H 0.2896 0.5029 0.1278 0.062 Uiso 1 1 calc R
C14 C 0.3662(2) 0.2948(5) 0.12887(13) 0.0442(7) Uani 1 1 d U
C15 C 0.3802(2) 0.1293(5) 0.15249(14) 0.0487(8) Uani 1 1 d U
H15 H 0.4258 0.0627 0.1440 0.058 Uiso 1 1 calc R
C16 C 0.3263(2) 0.0644(5) 0.18840(13) 0.0491(7) Uani 1 1 d U
H16 H 0.3365 -0.0462 0.2042 0.059 Uiso 1 1 calc R
C17 C 0.4214(2) 0.3631(4) 0.08651(14) 0.0453(8) Uani 1 1 d U
C18 C 0.6694(2) -0.0132(4) 0.48976(15) 0.0504(8) Uani 1 1 d U
H18 H 0.6186 0.0199 0.4693 0.060 Uiso 1 1 calc R
C19 C 0.7366(2) 0.0988(5) 0.49197(17) 0.0611(9) Uani 1 1 d U
H19 H 0.7304 0.2064 0.4736 0.073 Uiso 1 1 calc R
C20 C 0.8128(2) 0.0542(5) 0.52090(16) 0.0583(9) Uani 1 1 d U
C21 C 0.8175(2) -0.1059(6) 0.5489(2) 0.0714(11) Uani 1 1 d U
H21 H 0.8676 -0.1422 0.5697 0.086 Uiso 1 1 calc R
C22 C 0.7466(2) -0.2099(5) 0.54538(18) 0.0625(10) Uani 1 1 d U
H22 H 0.7500 -0.3156 0.5650 0.075 Uiso 1 1 calc R
C23 C 0.8857(3) 0.1728(5) 0.5242(2) 0.0736(11) Uani 1 1 d U
C24 C 0.9616(3) 0.1571(7) 0.5544(3) 0.1066(16) Uani 1 1 d U
H24 H 0.9771 0.0635 0.5785 0.128 Uiso 1 1 calc R
C25 C 1.0163(3) 0.2998(8) 0.5457(3) 0.1159(18) Uani 1 1 d U
H25 H 1.0713 0.3079 0.5635 0.139 Uiso 1 1 calc R
C26 C 0.9817(3) 0.4197(7) 0.5098(2) 0.0934(15) Uani 1 1 d U
Cd1 Cd 0.560844(12) -0.34200(2) 0.509462(8) 0.03139(11) Uani 1 1 d .
F1 F 0.18294(18) -0.1880(3) 0.18284(11) 0.0801(7) Uani 1 1 d U
F2 F 0.10867(18) 0.0328(4) 0.15264(10) 0.1030(10) Uani 1 1 d .
F3 F 0.07484(15) -0.1159(4) 0.22289(12) 0.0923(9) Uani 1 1 d .
F4 F 0.08455(15) 0.2802(4) 0.22886(11) 0.0918(9) Uani 1 1 d .
F5 F 0.09918(16) 0.1271(4) 0.30460(12) 0.0863(8) Uani 1 1 d .
F6 F 0.18740(17) 0.3307(3) 0.29294(11) 0.0758(7) Uani 1 1 d .
N1 N 0.67409(16) -0.1684(3) 0.51589(11) 0.0375(6) Uani 1 1 d .
O1 O 0.37827(17) -0.4467(3) 0.43580(11) 0.0663(7) Uani 1 1 d .
O2 O 0.46546(16) -0.2172(4) 0.44660(10) 0.0589(6) Uani 1 1 d .
O3 O 0.48263(16) 0.2706(3) 0.07695(10) 0.0550(6) Uani 1 1 d .
O4 O 0.40034(18) 0.5064(3) 0.06406(11) 0.0667(7) Uani 1 1 d .
S1 S 0.88197(7) 0.35915(15) 0.48379(6) 0.0856(4) 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'
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'
F F 0.0171 0.0103 '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 C1 O2 125.3(3) . .
O1 C1 C2 117.6(3) . .
O2 C1 C2 117.1(3) . .
C3 C2 C7 118.2(3) . .
C3 C2 C1 120.7(3) . .
C7 C2 C1 121.0(3) . .
C2 C3 C4 121.7(3) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C3 C4 C5 120.4(3) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C4 C5 C6 118.2(3) . .
C4 C5 C8 124.0(3) . .
C6 C5 C8 117.8(3) . .
C7 C6 C5 121.2(3) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C2 120.3(3) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
C10 C8 C11 113.1(3) . .
C10 C8 C5 106.9(3) . .
C11 C8 C5 110.8(3) . .
C10 C8 C9 108.8(3) . .
C11 C8 C9 105.2(3) . .
C5 C8 C9 112.1(3) . .
F1 C9 F2 107.3(3) . .
F1 C9 F3 107.1(3) . .
F2 C9 F3 106.5(3) . .
F1 C9 C8 111.9(3) . .
F2 C9 C8 110.7(3) . .
F3 C9 C8 113.0(3) . .
F4 C10 F6 106.7(4) . .
F4 C10 F5 106.6(3) . .
F6 C10 F5 106.7(4) . .
F4 C10 C8 113.7(3) . .
F6 C10 C8 111.2(3) . .
F5 C10 C8 111.5(3) . .
C16 C11 C12 118.1(3) . .
C16 C11 C8 118.5(3) . .
C12 C11 C8 123.4(3) . .
C13 C12 C11 120.2(3) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C12 C13 C14 121.4(3) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
C13 C14 C15 118.7(3) . .
C13 C14 C17 120.8(3) . .
C15 C14 C17 120.4(3) . .
C16 C15 C14 119.8(3) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C11 C16 C15 121.9(3) . .
C11 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
O4 C17 O3 126.5(3) . .
O4 C17 C14 116.1(3) . .
O3 C17 C14 117.3(3) . .
N1 C18 C19 122.4(3) . .
N1 C18 H18 118.8 . .
C19 C18 H18 118.8 . .
C20 C19 C18 120.7(3) . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C19 C20 C21 117.0(3) . .
C19 C20 C23 121.7(3) . .
C21 C20 C23 121.3(3) . .
C22 C21 C20 118.7(3) . .
C22 C21 H21 120.6 . .
C20 C21 H21 120.6 . .
N1 C22 C21 123.9(3) . .
N1 C22 H22 118.1 . .
C21 C22 H22 118.1 . .
C24 C23 C20 129.4(4) . .
C24 C23 S1 110.0(3) . .
C20 C23 S1 120.5(3) . .
C23 C24 C25 112.6(4) . .
C23 C24 H24 123.7 . .
C25 C24 H24 123.7 . .
C26 C25 C24 113.9(4) . .
C26 C25 H25 123.0 . .
C24 C25 H25 123.0 . .
C25 C26 C26 129.3(5) . 3_766
C25 C26 S1 110.2(3) . .
C26 C26 S1 120.4(4) 3_766 .
O2 Cd1 O3 88.91(9) . 4_556
O2 Cd1 O1 157.47(10) . 3_646
O3 Cd1 O1 89.98(10) 4_556 3_646
O2 Cd1 N1 106.04(10) . .
O3 Cd1 N1 109.09(9) 4_556 .
O1 Cd1 N1 95.57(10) 3_646 .
O2 Cd1 O4 85.89(10) . 2_645
O3 Cd1 O4 157.33(10) 4_556 2_645
O1 Cd1 O4 86.52(10) 3_646 2_645
N1 Cd1 O4 93.54(10) . 2_645
O2 Cd1 Cd1 82.44(7) . 3_646
O3 Cd1 Cd1 84.14(7) 4_556 3_646
O1 Cd1 Cd1 75.06(7) 3_646 3_646
N1 Cd1 Cd1 164.06(7) . 3_646
O4 Cd1 Cd1 73.31(7) 2_645 3_646
C22 N1 C18 117.2(3) . .
C22 N1 Cd1 123.1(2) . .
C18 N1 Cd1 119.7(2) . .
C1 O1 Cd1 133.6(2) . 3_646
C1 O2 Cd1 123.3(2) . .
C17 O3 Cd1 121.0(2) . 4
C17 O4 Cd1 134.5(2) . 2_665
C26 S1 C23 93.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.248(4) .
C1 O2 1.265(4) .
C1 C2 1.496(5) .
C2 C3 1.373(5) .
C2 C7 1.387(5) .
C3 C4 1.379(5) .
C3 H3 0.9300 .
C4 C5 1.380(5) .
C4 H4 0.9300 .
C5 C6 1.387(4) .
C5 C8 1.545(5) .
C6 C7 1.381(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C10 1.537(6) .
C8 C11 1.545(5) .
C8 C9 1.558(5) .
C9 F1 1.319(5) .
C9 F2 1.331(4) .
C9 F3 1.342(4) .
C10 F4 1.330(4) .
C10 F6 1.332(5) .
C10 F5 1.333(4) .
C11 C16 1.374(5) .
C11 C12 1.397(4) .
C12 C13 1.372(5) .
C12 H12 0.9300 .
C13 C14 1.377(5) .
C13 H13 0.9300 .
C14 C15 1.389(5) .
C14 C17 1.509(4) .
C15 C16 1.375(5) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 O4 1.245(4) .
C17 O3 1.249(4) .
C18 N1 1.335(4) .
C18 C19 1.369(4) .
C18 H18 0.9300 .
C19 C20 1.367(5) .
C19 H19 0.9300 .
C20 C21 1.390(5) .
C20 C23 1.469(5) .
C21 C22 1.378(5) .
C21 H21 0.9300 .
C22 N1 1.318(4) .
C22 H22 0.9300 .
C23 C24 1.338(6) .
C23 S1 1.714(4) .
C24 C25 1.427(6) .
C24 H24 0.9300 .
C25 C26 1.326(7) .
C25 H25 0.9300 .
C26 C26 1.457(8) 3_766
C26 S1 1.702(4) .
Cd1 O2 2.216(2) .
Cd1 O3 2.217(2) 4_556
Cd1 O1 2.222(2) 3_646
Cd1 N1 2.233(2) .
Cd1 O4 2.245(2) 2_645
Cd1 Cd1 3.0962(4) 3_646
O1 Cd1 2.222(2) 3_646
O3 Cd1 2.217(2) 4
O4 Cd1 2.245(2) 2_665
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 0.500 -0.397 0.250 153 36 ' '
2 0.500 0.397 0.750 153 36 ' '
3 0.220 0.222 0.575 9 0 ' '
4 0.780 0.222 0.925 9 0 ' '
5 0.000 0.493 0.250 101 1 ' '
6 0.000 0.506 0.750 101 1 ' '
7 0.220 0.778 0.075 9 0 ' '
8 0.780 0.778 0.425 9 0 ' '
