#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/72/7207206.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_7207206
loop_
_publ_author_name
'Li, Xiaoju'
'Guo, Xiaofang'
'Weng, XiuLan'
'Lin, Shen'
_publ_section_title
;
 Two novel 2D cadmium(ii) MOFs based on flexible bis(imidazolyl) and
 zwitterionic dicarboxylate ligands
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1412
_journal_paper_doi               10.1039/c1ce06216f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         C42H50Br6Cd3N12O6
_chemical_formula_sum            'C21 H25 Br3 Cd1.5 N6 O3'
_chemical_formula_weight         817.80
_chemical_name_common
;
poly(tricadmium bis(1,2-bis(imidazol-1'-yl)ethane) (1,4-
bis((pyridinium-4-carboxylate)methyl)benzene) (u-Br)tetrabromide
bis(N,N-Dimethylformamide))
;
_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                98.961(6)
_cell_angle_beta                 93.476(11)
_cell_angle_gamma                99.983(7)
_cell_formula_units_Z            2
_cell_length_a                   8.031(2)
_cell_length_b                   8.682(2)
_cell_length_c                   19.335(5)
_cell_measurement_reflns_used    3578
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5205
_cell_measurement_theta_min      2.1414
_cell_volume                     1306.2(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10228
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    5.856
_exptl_absorpt_correction_T_max  0.415
_exptl_absorpt_correction_T_min  0.255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0371P)²+0.1246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                4837
_reflns_number_total             5612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06216f.txt
_cod_data_source_block           complex1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1306.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C21 H25 Br3 Cd1.50 N6 O3'
_cod_database_code               7207206
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
Cd1 Cd 0.5000 0.5000 0.5000 0.02634(8) Uani 1 2 d S
Cd2 Cd 0.58420(3) 0.59703(3) 0.276858(11) 0.03003(7) Uani 1 1 d .
Br1 Br 0.71042(4) 0.47850(4) 0.379574(16) 0.03561(9) Uani 1 1 d .
Br2 Br 0.59574(5) 0.89822(4) 0.318864(18) 0.04080(10) Uani 1 1 d .
Br3 Br 0.74566(5) 0.58842(5) 0.16587(2) 0.05246(11) Uani 1 1 d .
O1 O 0.3097(3) 0.4906(3) 0.25711(11) 0.0367(5) Uani 1 1 d .
O2 O 0.4142(3) 0.2762(3) 0.21565(13) 0.0466(6) Uani 1 1 d .
O3 O 0.0719(4) 0.8217(4) 0.02050(15) 0.0695(9) Uani 1 1 d .
N1 N 0.3584(3) -0.3137(3) 0.46543(12) 0.0274(5) Uani 1 1 d .
N2 N 0.1809(3) -0.2071(3) 0.40515(12) 0.0256(5) Uani 1 1 d .
N3 N 0.2873(3) 0.3102(3) 0.43074(13) 0.0288(6) Uani 1 1 d .
N4 N 0.1500(3) 0.1004(3) 0.35796(12) 0.0256(5) Uani 1 1 d .
N5 N -0.2076(3) 0.0932(3) 0.16414(12) 0.0241(5) Uani 1 1 d .
N6 N 0.2017(4) 0.6401(3) 0.06351(15) 0.0435(7) Uani 1 1 d .
C1 C 0.2605(4) -0.3297(3) 0.40687(15) 0.0273(6) Uani 1 1 d .
H1 H 0.2477 -0.4182 0.3700 0.033 Uiso 1 1 calc R
C2 C 0.3400(4) -0.1707(3) 0.50372(15) 0.0317(7) Uani 1 1 d .
H2 H 0.3953 -0.1261 0.5490 0.038 Uiso 1 1 calc R
C3 C 0.2321(4) -0.1037(3) 0.46745(15) 0.0309(7) Uani 1 1 d .
H3 H 0.1980 -0.0051 0.4819 0.037 Uiso 1 1 calc R
C4 C 0.0603(4) -0.1902(3) 0.34809(16) 0.0324(7) Uani 1 1 d .
H4A H -0.0481 -0.1753 0.3676 0.039 Uiso 1 1 calc R
H4B H 0.0373 -0.2897 0.3134 0.039 Uiso 1 1 calc R
C5 C 0.3021(4) 0.1927(3) 0.38108(15) 0.0262(6) Uani 1 1 d .
H5 H 0.4065 0.1750 0.3637 0.031 Uiso 1 1 calc R
C6 C 0.1165(4) 0.2927(4) 0.44045(17) 0.0350(7) Uani 1 1 d .
H6 H 0.0669 0.3604 0.4733 0.042 Uiso 1 1 calc R
C7 C 0.0308(4) 0.1634(4) 0.39551(16) 0.0324(7) Uani 1 1 d .
H7 H -0.0881 0.1243 0.3910 0.039 Uiso 1 1 calc R
C8 C 0.1216(4) -0.0526(3) 0.31051(15) 0.0316(7) Uani 1 1 d .
H8A H 0.2289 -0.0678 0.2900 0.038 Uiso 1 1 calc R
H8B H 0.0363 -0.0517 0.2715 0.038 Uiso 1 1 calc R
C9 C 0.2964(4) 0.3473(4) 0.22699(14) 0.0291(7) Uani 1 1 d .
C10 C 0.1163(4) 0.2591(3) 0.20423(14) 0.0253(6) Uani 1 1 d .
C11 C 0.0844(4) 0.1341(4) 0.14776(15) 0.0309(7) Uani 1 1 d .
H11 H 0.1756 0.1046 0.1229 0.037 Uiso 1 1 calc R
C12 C -0.0767(4) 0.0538(4) 0.12804(15) 0.0317(7) Uani 1 1 d .
H12 H -0.0978 -0.0302 0.0889 0.038 Uiso 1 1 calc R
C13 C -0.3811(4) -0.0024(4) 0.14420(15) 0.0291(6) Uani 1 1 d .
H13A H -0.4608 0.0404 0.1758 0.035 Uiso 1 1 calc R
H13B H -0.3808 -0.1132 0.1506 0.035 Uiso 1 1 calc R
C14 C -0.4423(4) -0.0007(3) 0.06905(15) 0.0255(6) Uani 1 1 d .
C15 C -0.4426(4) -0.1312(4) 0.01771(15) 0.0307(7) Uani 1 1 d .
H15 H -0.4027 -0.2212 0.0298 0.037 Uiso 1 1 calc R
C16 C -0.5009(4) -0.1309(4) -0.05131(15) 0.0301(7) Uani 1 1 d .
H16 H -0.5019 -0.2209 -0.0863 0.036 Uiso 1 1 calc R
C17 C -0.1801(4) 0.2140(4) 0.21855(15) 0.0298(7) Uani 1 1 d .
H17 H -0.2729 0.2407 0.2431 0.036 Uiso 1 1 calc R
C18 C -0.0205(4) 0.2988(4) 0.23890(15) 0.0291(7) Uani 1 1 d .
H18 H -0.0031 0.3852 0.2769 0.035 Uiso 1 1 calc R
C19 C 0.2765(6) 0.5001(5) 0.0487(3) 0.0682(13) Uani 1 1 d .
H19A H 0.2593 0.4589 -0.0019 0.102 Uiso 1 1 calc R
H19B H 0.2225 0.4190 0.0744 0.102 Uiso 1 1 calc R
H19C H 0.3984 0.5273 0.0635 0.102 Uiso 1 1 calc R
C20 C 0.2088(6) 0.7167(5) 0.1364(2) 0.0614(11) Uani 1 1 d .
H20A H 0.1483 0.8060 0.1391 0.092 Uiso 1 1 calc R
H20B H 0.3276 0.7557 0.1549 0.092 Uiso 1 1 calc R
H20C H 0.1554 0.6401 0.1644 0.092 Uiso 1 1 calc R
C21 C 0.1350(5) 0.7030(5) 0.0124(2) 0.0513(10) Uani 1 1 d .
H4 H 0.139(5) 0.645(5) -0.034(2) 0.052(11) Uiso 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'
Br Br -0.2901 2.4595 '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
N1 Cd1 N1 180.00(11) 2_656 1_565
N1 Cd1 N3 86.46(9) 2_656 2_666
N1 Cd1 N3 93.54(9) 1_565 2_666
N1 Cd1 N3 93.54(9) 2_656 .
N1 Cd1 N3 86.46(9) 1_565 .
N3 Cd1 N3 180.0 2_666 .
N1 Cd1 Br1 95.95(6) 2_656 2_666
N1 Cd1 Br1 84.05(6) 1_565 2_666
N3 Cd1 Br1 88.13(7) 2_666 2_666
N3 Cd1 Br1 91.87(7) . 2_666
N1 Cd1 Br1 84.05(6) 2_656 .
N1 Cd1 Br1 95.95(6) 1_565 .
N3 Cd1 Br1 91.87(7) 2_666 .
N3 Cd1 Br1 88.13(7) . .
Br1 Cd1 Br1 180.0 2_666 .
O1 Cd2 Br3 114.39(6) . .
O1 Cd2 Br2 105.40(6) . .
Br3 Cd2 Br2 103.616(16) . .
O1 Cd2 Br1 107.69(6) . .
Br3 Cd2 Br1 116.34(2) . .
Br2 Cd2 Br1 108.670(19) . .
Cd2 Br1 Cd1 110.98(2) . .
C9 O1 Cd2 108.05(19) . .
C1 N1 C2 105.0(2) . .
C1 N1 Cd1 126.32(18) . 1_545
C2 N1 Cd1 128.27(19) . 1_545
C1 N2 C3 106.7(2) . .
C1 N2 C4 125.8(2) . .
C3 N2 C4 127.5(2) . .
C5 N3 C6 106.0(3) . .
C5 N3 Cd1 129.2(2) . .
C6 N3 Cd1 124.44(19) . .
C5 N4 C7 107.2(2) . .
C5 N4 C8 125.9(3) . .
C7 N4 C8 126.2(3) . .
C17 N5 C12 120.5(3) . .
C17 N5 C13 120.2(2) . .
C12 N5 C13 119.3(2) . .
C21 N6 C19 121.6(3) . .
C21 N6 C20 120.2(3) . .
C19 N6 C20 118.1(3) . .
N1 C1 N2 112.2(2) . .
N1 C1 H1 123.9 . .
N2 C1 H1 123.9 . .
C3 C2 N1 110.0(3) . .
C3 C2 H2 125.0 . .
N1 C2 H2 125.0 . .
C2 C3 N2 106.1(2) . .
C2 C3 H3 126.9 . .
N2 C3 H3 126.9 . .
N2 C4 C8 113.9(3) . .
N2 C4 H4A 108.8 . .
C8 C4 H4A 108.8 . .
N2 C4 H4B 108.8 . .
C8 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
N3 C5 N4 111.3(3) . .
N3 C5 H5 124.4 . .
N4 C5 H5 124.4 . .
C7 C6 N3 109.1(3) . .
C7 C6 H6 125.4 . .
N3 C6 H6 125.4 . .
C6 C7 N4 106.4(3) . .
C6 C7 H7 126.8 . .
N4 C7 H7 126.8 . .
N4 C8 C4 112.0(2) . .
N4 C8 H8A 109.2 . .
C4 C8 H8A 109.2 . .
N4 C8 H8B 109.2 . .
C4 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
O2 C9 O1 126.1(3) . .
O2 C9 C10 118.5(3) . .
O1 C9 C10 115.4(3) . .
C18 C10 C11 118.0(3) . .
C18 C10 C9 121.6(2) . .
C11 C10 C9 120.4(3) . .
C12 C11 C10 120.3(3) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
N5 C12 C11 120.2(3) . .
N5 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
N5 C13 C14 112.1(2) . .
N5 C13 H13A 109.2 . .
C14 C13 H13A 109.2 . .
N5 C13 H13B 109.2 . .
C14 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
C15 C14 C16 119.8(3) . 2_455
C15 C14 C13 120.1(3) . .
C16 C14 C13 120.1(3) 2_455 .
C14 C15 C16 120.2(3) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C14 C16 C15 119.9(3) 2_455 .
C14 C16 H16 120.0 2_455 .
C15 C16 H16 120.0 . .
N5 C17 C18 120.7(3) . .
N5 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C17 C18 C10 120.2(3) . .
C17 C18 H18 119.9 . .
C10 C18 H18 119.9 . .
N6 C19 H19A 109.5 . .
N6 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N6 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N6 C20 H20A 109.5 . .
N6 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N6 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O3 C21 N6 125.6(4) . .
O3 C21 H4 121(2) . .
N6 C21 H4 114(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.289(2) 2_656
Cd1 N1 2.289(2) 1_565
Cd1 N3 2.342(2) 2_666
Cd1 N3 2.342(2) .
Cd1 Br1 2.9602(7) 2_666
Cd1 Br1 2.9602(7) .
Cd2 O1 2.223(2) .
Cd2 Br3 2.5716(7) .
Cd2 Br2 2.5983(7) .
Cd2 Br1 2.6048(6) .
O1 C9 1.272(4) .
O2 C9 1.229(4) .
O3 C21 1.219(5) .
N1 C1 1.313(4) .
N1 C2 1.379(3) .
N1 Cd1 2.289(2) 1_545
N2 C1 1.337(3) .
N2 C3 1.379(4) .
N2 C4 1.466(4) .
N3 C5 1.314(4) .
N3 C6 1.381(4) .
N4 C5 1.347(4) .
N4 C7 1.373(4) .
N4 C8 1.466(4) .
N5 C17 1.343(3) .
N5 C12 1.360(4) .
N5 C13 1.488(4) .
N6 C21 1.329(5) .
N6 C19 1.445(5) .
N6 C20 1.455(5) .
C1 H1 0.9500 .
C2 C3 1.345(4) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 C8 1.519(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5 0.9500 .
C6 C7 1.358(4) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.518(4) .
C10 C18 1.387(4) .
C10 C11 1.392(4) .
C11 C12 1.360(4) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.508(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.384(4) .
C14 C16 1.384(4) 2_455
C15 C16 1.388(4) .
C15 H15 0.9500 .
C16 C14 1.384(4) 2_455
C16 H16 0.9500 .
C17 C18 1.364(4) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H4 0.96(4) .
