#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:43:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179421 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/18/4331821.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331821
loop_
_publ_author_name
'Gao, Ye'
'Twamley, Brendan'
'Shreeve, Jean'ne M.'
_publ_section_title
;
 Coordination Networks with Fluorinated Backbones
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1150
_journal_page_last               1155
_journal_paper_doi               10.1021/ic051608h
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C42 H34 Cd F12 N12 O2, 2(N O3), 2(H2 O)'
_chemical_formula_sum            'C42 H38 Cd F12 N14 O10'
_chemical_formula_weight         1239.26
_chemical_name_common            'Cd(NO3)2R2 polymer'
_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                103.944(1)
_cell_angle_beta                 103.595(1)
_cell_angle_gamma                112.743(1)
_cell_formula_units_Z            1
_cell_length_a                   10.2250(5)
_cell_length_b                   11.5836(6)
_cell_length_c                   12.1961(6)
_cell_measurement_reflns_used    5809
_cell_measurement_temperature    87(2)
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      2.20
_cell_volume                     1202.90(11)
_computing_cell_refinement       'Bruker SAINT+ v. 6.45a'
_computing_data_collection       'Bruker SMART v. 5.626'
_computing_data_reduction        'Bruker SAINT+ v. 6.45a'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 6.12'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 6.12'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 6.12'
_computing_structure_solution    'XS, Bruker SHELXTL v. 6.12'
_diffrn_ambient_temperature      87(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13505
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.9343
_exptl_absorpt_correction_T_min  0.8244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2004'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.606
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0345
_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)+(0.0720P)²+0.9826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                4273
_reflns_number_total             4363
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic051608hsup1.cif
_cod_data_source_block           bt743compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1202.80(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331821
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.5000 1.0000 0.5000 0.02207(11) Uani 1 2 d S . .
F1 F 0.65292(18) 0.67504(16) 0.23649(15) 0.0362(4) Uani 1 1 d . . .
N1 N 1.2721(2) 0.9428(2) 0.5358(2) 0.0259(4) Uani 1 1 d . . .
O1 O 1.3810(2) 0.9900(2) 0.30989(16) 0.0316(4) Uani 1 1 d . . .
H1A H 1.2981 0.9946 0.2897 0.047 Uiso 1 1 d . . .
H1B H 1.3943 0.9573 0.2451 0.047 Uiso 1 1 d . . .
C2 C 1.1277(3) 0.8705(3) 0.4636(2) 0.0277(5) Uani 1 1 d . . .
H2 H 1.0932 0.8260 0.3783 0.033 Uiso 1 1 calc R . .
F2 F 0.51569(19) 0.41026(16) 0.11123(14) 0.0392(4) Uani 1 1 d . . .
N2 N 0.1618(3) 0.1392(2) 0.2161(2) 0.0323(5) Uani 1 1 d . . .
O2 O 0.2878(3) 0.2366(2) 0.2557(2) 0.0521(6) Uani 1 1 d . . .
F3 F 0.79190(19) 0.35026(16) 0.44083(16) 0.0376(4) Uani 1 1 d . . .
N3 N 1.0345(2) 0.8677(2) 0.52683(19) 0.0257(4) Uani 1 1 d . . .
O3 O 0.1408(3) 0.0393(3) 0.2465(3) 0.0572(7) Uani 1 1 d . . .
C4 C 1.1259(3) 0.9438(3) 0.6469(2) 0.0288(5) Uani 1 1 d . . .
H4 H 1.0937 0.9610 0.7133 0.035 Uiso 1 1 calc R . .
F4 F 0.91990(17) 0.61412(16) 0.57102(14) 0.0341(3) Uani 1 1 d . . .
O4 O 0.0475(2) 0.1362(2) 0.1455(2) 0.0452(5) Uani 1 1 d . . .
C5 C 1.2716(3) 0.9894(3) 0.6510(2) 0.0279(5) Uani 1 1 d . . .
H5 H 1.3601 1.0451 0.7226 0.034 Uiso 1 1 calc R . .
F5 F 0.9830(2) 0.5145(2) 0.22052(16) 0.0502(5) Uani 1 1 d . . .
C6 C 0.8670(3) 0.8024(3) 0.4785(3) 0.0297(5) Uani 1 1 d . . .
H6A H 0.8329 0.8464 0.4261 0.036 Uiso 1 1 calc R . .
H6B H 0.8311 0.8157 0.5469 0.036 Uiso 1 1 calc R . .
F6 F 0.7892(2) 0.5547(3) 0.06450(19) 0.0667(7) Uani 1 1 d . . .
C7 C 0.7951(3) 0.6535(2) 0.4061(2) 0.0257(5) Uani 1 1 d . . .
C8 C 0.6903(3) 0.5965(3) 0.2889(2) 0.0276(5) Uani 1 1 d . . .
C9 C 0.6187(3) 0.4599(3) 0.2235(2) 0.0293(5) Uani 1 1 d . . .
C10 C 0.6506(3) 0.3720(3) 0.2712(2) 0.0294(6) Uani 1 1 d . . .
C11 C 0.7560(3) 0.4295(3) 0.3884(2) 0.0290(5) Uani 1 1 d . . .
C12 C 0.8244(3) 0.5656(3) 0.4549(2) 0.0269(5) Uani 1 1 d . . .
C13 C 0.5723(3) 0.2231(3) 0.1979(3) 0.0356(6) Uani 1 1 d . . .
H13A H 0.5885 0.1749 0.2523 0.043 Uiso 1 1 calc R . .
H13B H 0.4613 0.1909 0.1615 0.043 Uiso 1 1 calc R . .
N14 N 0.6294(2) 0.1914(2) 0.1010(2) 0.0280(5) Uani 1 1 d . . .
C15 C 0.5559(3) 0.1563(3) -0.0185(3) 0.0320(6) Uani 1 1 d . . .
H15 H 0.4580 0.1488 -0.0523 0.038 Uiso 1 1 calc R . .
N16 N 0.6372(3) 0.1335(2) -0.0826(2) 0.0310(5) Uani 1 1 d . . .
C17 C 0.7697(3) 0.1552(3) 0.0018(2) 0.0300(5) Uani 1 1 d . . .
H17 H 0.8512 0.1463 -0.0170 0.036 Uiso 1 1 calc R . .
C18 C 0.7665(3) 0.1910(3) 0.1150(2) 0.0311(6) Uani 1 1 d . . .
H18 H 0.8432 0.2115 0.1888 0.037 Uiso 1 1 calc R . .
N19 N 1.4409(2) 0.7773(2) 0.41217(19) 0.0261(4) Uani 1 1 d . . .
C20 C 1.3430(3) 0.6980(3) 0.3011(2) 0.0302(5) Uani 1 1 d . . .
H20 H 1.2994 0.7280 0.2436 0.036 Uiso 1 1 calc R . .
N21 N 1.3126(2) 0.5686(2) 0.27947(19) 0.0277(4) Uani 1 1 d . . .
C22 C 1.3971(3) 0.5654(3) 0.3833(2) 0.0271(5) Uani 1 1 d . . .
H22 H 1.4000 0.4885 0.3959 0.033 Uiso 1 1 calc R . .
C23 C 1.4755(3) 0.6941(3) 0.4642(2) 0.0259(5) Uani 1 1 d . . .
H23 H 1.5440 0.7228 0.5447 0.031 Uiso 1 1 calc R . .
C24 C 1.2071(4) 0.4499(3) 0.1678(3) 0.0401(7) Uani 1 1 d . . .
H24A H 1.1450 0.3757 0.1897 0.048 Uiso 1 1 calc R . .
H24B H 1.2667 0.4194 0.1261 0.048 Uiso 1 1 calc R . .
C25 C 1.1035(3) 0.4789(3) 0.0829(2) 0.0296(5) Uani 1 1 d . . .
C26 C 0.9924(3) 0.5062(3) 0.1108(2) 0.0319(6) Uani 1 1 d . . .
C27 C 0.8927(3) 0.5265(3) 0.0305(3) 0.0355(6) Uani 1 1 d . . .
O5A O 0.7787(3) 0.8687(3) 0.0488(3) 0.0710(8) Uani 1 1 d . A 1
HS1 H 0.7617 0.8430 -0.0282 0.106 Uiso 1 1 d . B 1
HS2 H 0.8589 0.9446 0.0753 0.106 Uiso 1 1 d . C 1
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'
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'
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'
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 O1 180.00(10) . 2_876
O1 Cd1 N19 91.83(7) . 2_876
O1 Cd1 N19 88.17(7) 2_876 2_876
O1 Cd1 N19 88.17(7) . .
O1 Cd1 N19 91.83(7) 2_876 .
N19 Cd1 N19 180.000(2) 2_876 .
O1 Cd1 N1 89.82(7) . 2_876
O1 Cd1 N1 90.18(7) 2_876 2_876
N19 Cd1 N1 92.68(7) 2_876 2_876
N19 Cd1 N1 87.32(7) . 2_876
O1 Cd1 N1 90.18(7) . .
O1 Cd1 N1 89.82(7) 2_876 .
N19 Cd1 N1 87.32(7) 2_876 .
N19 Cd1 N1 92.68(7) . .
N1 Cd1 N1 180.0 2_876 .
C2 N1 C5 105.6(2) . .
C2 N1 Cd1 132.86(18) . .
C5 N1 Cd1 121.52(16) . .
Cd1 O1 H1A 123.2 . .
Cd1 O1 H1B 125.7 . .
H1A O1 H1B 108.4 . .
N1 C2 N3 111.3(2) . .
N1 C2 H2 124.3 . .
N3 C2 H2 124.3 . .
O2 N2 O3 121.0(2) . .
O2 N2 O4 121.4(2) . .
O3 N2 O4 117.6(3) . .
C2 N3 C4 107.3(2) . .
C2 N3 C6 127.6(2) . .
C4 N3 C6 125.0(2) . .
C5 C4 N3 105.9(2) . .
C5 C4 H4 127.1 . .
N3 C4 H4 127.1 . .
C4 C5 N1 109.9(2) . .
C4 C5 H5 125.0 . .
N1 C5 H5 125.0 . .
N3 C6 C7 112.9(2) . .
N3 C6 H6A 109.0 . .
C7 C6 H6A 109.0 . .
N3 C6 H6B 109.0 . .
C7 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
C8 C7 C12 116.3(2) . .
C8 C7 C6 121.4(2) . .
C12 C7 C6 122.3(2) . .
F1 C8 C9 118.1(2) . .
F1 C8 C7 119.8(2) . .
C9 C8 C7 122.1(2) . .
F2 C9 C8 119.2(2) . .
F2 C9 C10 119.1(2) . .
C8 C9 C10 121.7(2) . .
C11 C10 C9 116.1(2) . .
C11 C10 C13 122.9(3) . .
C9 C10 C13 121.0(3) . .
F3 C11 C12 118.5(2) . .
F3 C11 C10 119.4(2) . .
C12 C11 C10 122.1(2) . .
F4 C12 C11 119.1(2) . .
F4 C12 C7 119.2(2) . .
C11 C12 C7 121.7(2) . .
N14 C13 C10 112.0(2) . .
N14 C13 H13A 109.2 . .
C10 C13 H13A 109.2 . .
N14 C13 H13B 109.2 . .
C10 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
C15 N14 C18 107.4(2) . .
C15 N14 C13 126.0(2) . .
C18 N14 C13 126.5(2) . .
N16 C15 N14 111.5(2) . .
N16 C15 H15 124.2 . .
N14 C15 H15 124.2 . .
C15 N16 C17 105.0(2) . .
C18 C17 N16 110.2(2) . .
C18 C17 H17 124.9 . .
N16 C17 H17 124.9 . .
C17 C18 N14 105.8(2) . .
C17 C18 H18 127.1 . .
N14 C18 H18 127.1 . .
C20 N19 C23 105.6(2) . .
C20 N19 Cd1 123.78(17) . .
C23 N19 Cd1 129.88(17) . .
N19 C20 N21 111.3(2) . .
N19 C20 H20 124.3 . .
N21 C20 H20 124.3 . .
C20 N21 C22 107.2(2) . .
C20 N21 C24 127.9(2) . .
C22 N21 C24 124.9(2) . .
C23 C22 N21 106.1(2) . .
C23 C22 H22 126.9 . .
N21 C22 H22 126.9 . .
C22 C23 N19 109.7(2) . .
C22 C23 H23 125.1 . .
N19 C23 H23 125.1 . .
N21 C24 C25 112.2(2) . .
N21 C24 H24A 109.2 . .
C25 C24 H24A 109.2 . .
N21 C24 H24B 109.2 . .
C25 C24 H24B 109.2 . .
H24A C24 H24B 107.9 . .
C27 C25 C26 115.8(3) 2_765 .
C27 C25 C24 122.3(3) 2_765 .
C26 C25 C24 121.9(3) . .
F5 C26 C27 119.0(2) . .
F5 C26 C25 119.0(2) . .
C27 C26 C25 121.9(2) . .
F6 C27 C26 118.7(3) . .
F6 C27 C25 119.0(3) . 2_765
C26 C27 C25 122.3(3) . 2_765
HS1 O5A HS2 100.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.3034(18) .
Cd1 O1 2.3034(18) 2_876
Cd1 N19 2.308(2) 2_876
Cd1 N19 2.308(2) .
Cd1 N1 2.341(2) 2_876
Cd1 N1 2.341(2) .
F1 C8 1.348(3) .
N1 C2 1.317(3) .
N1 C5 1.381(3) .
O1 H1A 0.8506 .
O1 H1B 0.8562 .
C2 N3 1.355(3) .
C2 H2 0.9500 .
F2 C9 1.337(3) .
N2 O2 1.220(3) .
N2 O3 1.255(3) .
N2 O4 1.261(3) .
F3 C11 1.348(3) .
N3 C4 1.376(3) .
N3 C6 1.471(3) .
C4 C5 1.358(4) .
C4 H4 0.9500 .
F4 C12 1.348(3) .
C5 H5 0.9500 .
F5 C26 1.347(3) .
C6 C7 1.508(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
F6 C27 1.344(3) .
C7 C8 1.380(4) .
C7 C12 1.388(4) .
C8 C9 1.378(4) .
C9 C10 1.390(4) .
C10 C11 1.383(4) .
C10 C13 1.505(4) .
C11 C12 1.377(4) .
C13 N14 1.467(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
N14 C15 1.348(4) .
N14 C18 1.374(4) .
C15 N16 1.322(4) .
C15 H15 0.9500 .
N16 C17 1.384(3) .
C17 C18 1.355(4) .
C17 H17 0.9500 .
C18 H18 0.9500 .
N19 C20 1.316(3) .
N19 C23 1.383(3) .
C20 N21 1.351(3) .
C20 H20 0.9500 .
N21 C22 1.373(3) .
N21 C24 1.473(3) .
C22 C23 1.354(4) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C25 1.495(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C27 1.380(4) 2_765
C25 C26 1.383(4) .
C26 C27 1.372(4) .
C27 C25 1.380(4) 2_765
O5A HS1 0.8659 .
O5A HS2 0.8544 .
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
_geom_hbond_site_symmetry_A
O1 H1A O3 0.85 1.87 2.713(3) 168.4 1_665
O1 H1B N16 0.86 1.89 2.722(3) 163.5 2_765
O5A HS1 O2 0.87 2.56 3.425(4) 179.0 2_665
O5A HS1 N2 0.87 2.62 3.412(4) 153.0 2_665
O5A HS1 O4 0.87 2.65 3.281(4) 130.7 2_665
O5A HS2 O4 0.85 2.09 2.945(4) 176.2 1_665
