#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:46:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180482 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/51/7215144.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_7215144
loop_
_publ_author_name
'Wang, Lei'
'Yan, Zhi-Hao'
'Xiao, Zhenyu'
'Guo, Dong'
'Wang, Wenqiang'
'Yang, Yu'
_publ_section_title
;
 Reactant ratio-modulated entangled Cd(ii) coordination polymers based on
 rigid tripodal imidazole ligand and tetrabromoterephthalic acid:
 interpenetration, interdigitation and self-penetration
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5552
_journal_paper_doi               10.1039/c3ce40273h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C23 H14 Br4 Cd N6 O5'
_chemical_formula_weight         886.44
_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                90.789(2)
_cell_angle_beta                 108.826(2)
_cell_angle_gamma                110.710(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7437(14)
_cell_length_b                   11.9023(15)
_cell_length_c                   12.0615(16)
_cell_measurement_temperature    298(2)
_cell_volume                     1351.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6503
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    6.769
_exptl_absorpt_correction_T_max  0.6135
_exptl_absorpt_correction_T_min  0.4508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0342P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                3723
_reflns_number_total             4686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40273h.cif
_cod_data_source_block           p1
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7215144
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 0.33754(3) 0.33253(3) 0.12797(3) 0.02190(10) Uani 1 1 d .
Br1 Br 0.58100(7) 0.05898(5) 0.35015(5) 0.0609(2) Uani 1 1 d .
Br2 Br 0.53170(7) -0.22619(5) 0.38344(5) 0.05562(19) Uani 1 1 d .
Br3 Br 0.12029(6) -0.38064(4) -0.07396(4) 0.04052(15) Uani 1 1 d .
Br4 Br 0.19420(6) -0.08908(5) -0.11824(4) 0.03840(15) Uani 1 1 d .
C1 C 0.1427(5) 0.3060(4) 0.3021(4) 0.0258(10) Uani 1 1 d .
H1 H 0.1243 0.3747 0.2800 0.031 Uiso 1 1 calc R
C2 C 0.2142(6) 0.1595(5) 0.3142(5) 0.0434(14) Uani 1 1 d .
H2 H 0.2566 0.1075 0.3005 0.052 Uiso 1 1 calc R
C3 C 0.1470(6) 0.1481(5) 0.3928(4) 0.0408(13) Uani 1 1 d .
H3 H 0.1341 0.0887 0.4420 0.049 Uiso 1 1 calc R
C4 C 0.0308(5) 0.2727(4) 0.4555(4) 0.0268(10) Uani 1 1 d .
C5 C 0.0702(5) 0.2601(4) 0.5739(4) 0.0323(12) Uani 1 1 d .
H5 H 0.1438 0.2337 0.6087 0.039 Uiso 1 1 calc R
C6 C -0.0023(5) 0.2874(4) 0.6400(4) 0.0293(11) Uani 1 1 d .
C7 C -0.1099(5) 0.3288(4) 0.5912(4) 0.0285(11) Uani 1 1 d .
H7 H -0.1571 0.3468 0.6372 0.034 Uiso 1 1 calc R
C8 C -0.1471(4) 0.3432(4) 0.4724(4) 0.0238(10) Uani 1 1 d .
C9 C -0.0774(4) 0.3151(4) 0.4039(4) 0.0255(10) Uani 1 1 d .
H9 H -0.1026 0.3244 0.3243 0.031 Uiso 1 1 calc R
C10 C 0.1612(5) 0.3229(5) 0.8500(4) 0.0387(13) Uani 1 1 d .
H10 H 0.2400 0.3826 0.8415 0.046 Uiso 1 1 calc R
C11 C 0.0259(6) 0.1941(6) 0.9229(5) 0.0557(17) Uani 1 1 d .
H11 H -0.0062 0.1468 0.9762 0.067 Uiso 1 1 calc R
C12 C -0.0511(6) 0.1877(6) 0.8104(5) 0.0608(18) Uani 1 1 d .
H12 H -0.1457 0.1372 0.7718 0.073 Uiso 1 1 calc R
C13 C -0.3164(5) 0.4415(4) 0.4774(4) 0.0340(12) Uani 1 1 d .
H13 H -0.2832 0.4680 0.5583 0.041 Uiso 1 1 calc R
C14 C -0.4277(5) 0.4533(5) 0.3947(4) 0.0367(13) Uani 1 1 d .
H14 H -0.4834 0.4924 0.4090 0.044 Uiso 1 1 calc R
C15 C -0.3455(5) 0.3581(4) 0.3046(4) 0.0286(11) Uani 1 1 d .
H15 H -0.3326 0.3168 0.2458 0.034 Uiso 1 1 calc R
C16 C 0.4092(5) 0.0949(4) 0.1014(4) 0.0266(11) Uani 1 1 d .
C17 C 0.3832(5) -0.0368(4) 0.1175(4) 0.0234(10) Uani 1 1 d .
C18 C 0.4539(5) -0.0669(4) 0.2229(4) 0.0299(11) Uani 1 1 d .
C19 C 0.4314(5) -0.1867(4) 0.2397(4) 0.0293(11) Uani 1 1 d .
C20 C 0.3326(5) -0.2810(4) 0.1491(4) 0.0224(10) Uani 1 1 d .
C21 C 0.2607(4) -0.2509(4) 0.0435(4) 0.0215(10) Uani 1 1 d .
C22 C 0.2869(5) -0.1310(4) 0.0272(4) 0.0230(10) Uani 1 1 d .
C23 C 0.2992(5) -0.4129(4) 0.1712(4) 0.0257(10) Uani 1 1 d .
N1 N 0.2118(4) 0.2586(3) 0.2568(3) 0.0272(9) Uani 1 1 d .
N2 N 0.1015(4) 0.2429(3) 0.3848(3) 0.0256(9) Uani 1 1 d .
N3 N 0.0349(4) 0.2694(4) 0.7621(3) 0.0322(10) Uani 1 1 d .
N4 N 0.1589(4) 0.2799(4) 0.9490(3) 0.0334(10) Uani 1 1 d .
N5 N -0.2614(4) 0.3830(3) 0.4196(3) 0.0228(8) Uani 1 1 d .
N6 N -0.4475(4) 0.3990(3) 0.2858(3) 0.0299(9) Uani 1 1 d .
O1 O 0.5101(4) 0.1514(3) 0.0713(3) 0.0459(10) Uani 1 1 d .
O1W O 0.4902(4) 0.3623(3) 0.0139(3) 0.0553(11) Uani 1 1 d .
H1WA H 0.5159 0.3021 0.0146 0.083 Uiso 1 1 d R
H1WB H 0.4451 0.3671 -0.0573 0.083 Uiso 1 1 d R
O2 O 0.3257(4) 0.1346(3) 0.1252(3) 0.0372(8) Uani 1 1 d .
O3 O 0.3609(3) -0.4679(3) 0.1324(3) 0.0340(8) Uani 1 1 d .
O4 O 0.2168(4) -0.4520(3) 0.2249(3) 0.0389(9) 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'
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'
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
_geom_angle_publ_flag
N4 Cd1 O3 91.52(13) 1_554 1_565 y
N4 Cd1 O2 90.15(13) 1_554 . y
O3 Cd1 O2 177.22(12) 1_565 . y
N4 Cd1 N6 167.22(13) 1_554 1_655 y
O3 Cd1 N6 86.85(12) 1_565 1_655 y
O2 Cd1 N6 91.03(13) . 1_655 y
N4 Cd1 N1 101.82(14) 1_554 . y
O3 Cd1 N1 103.73(12) 1_565 . y
O2 Cd1 N1 78.09(12) . . y
N6 Cd1 N1 90.87(13) 1_655 . y
N4 Cd1 O1W 84.82(14) 1_554 . y
O3 Cd1 O1W 91.06(11) 1_565 . y
O2 Cd1 O1W 86.88(11) . . y
N6 Cd1 O1W 82.55(13) 1_655 . y
N1 Cd1 O1W 163.50(12) . . y
N1 C1 N2 111.7(4) . . ?
N1 C1 H1 124.1 . . ?
N2 C1 H1 124.1 . . ?
C3 C2 N1 111.1(4) . . ?
C3 C2 H2 124.4 . . ?
N1 C2 H2 124.4 . . ?
C2 C3 N2 105.2(4) . . ?
C2 C3 H3 127.4 . . ?
N2 C3 H3 127.4 . . ?
C5 C4 C9 120.8(4) . . ?
C5 C4 N2 119.8(4) . . ?
C9 C4 N2 119.4(4) . . ?
C4 C5 C6 118.6(4) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C7 C6 C5 121.8(4) . . ?
C7 C6 N3 119.6(4) . . ?
C5 C6 N3 118.5(4) . . ?
C6 C7 C8 119.1(4) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 N5 120.0(4) . . ?
C7 C8 N5 119.7(4) . . ?
C8 C9 C4 119.5(4) . . ?
C8 C9 H9 120.3 . . ?
C4 C9 H9 120.3 . . ?
N4 C10 N3 111.3(5) . . ?
N4 C10 H10 124.3 . . ?
N3 C10 H10 124.3 . . ?
C12 C11 N4 110.2(5) . . ?
C12 C11 H11 124.9 . . ?
N4 C11 H11 124.9 . . ?
C11 C12 N3 106.9(5) . . ?
C11 C12 H12 126.5 . . ?
N3 C12 H12 126.5 . . ?
C14 C13 N5 106.5(4) . . ?
C14 C13 H13 126.8 . . ?
N5 C13 H13 126.8 . . ?
C13 C14 N6 110.0(4) . . ?
C13 C14 H14 125.0 . . ?
N6 C14 H14 125.0 . . ?
N6 C15 N5 111.7(4) . . ?
N6 C15 H15 124.2 . . ?
N5 C15 H15 124.2 . . ?
O1 C16 O2 127.3(4) . . ?
O1 C16 C17 117.9(4) . . ?
O2 C16 C17 114.8(4) . . ?
C18 C17 C22 117.7(4) . . ?
C18 C17 C16 120.9(4) . . ?
C22 C17 C16 121.3(4) . . ?
C17 C18 C19 121.9(4) . . ?
C17 C18 Br1 118.9(3) . . ?
C19 C18 Br1 119.1(3) . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 Br2 121.4(3) . . ?
C20 C19 Br2 118.7(3) . . ?
C21 C20 C19 118.2(4) . . ?
C21 C20 C23 121.8(4) . . ?
C19 C20 C23 119.9(4) . . ?
C22 C21 C20 121.1(4) . . ?
C22 C21 Br3 121.8(3) . . ?
C20 C21 Br3 117.1(3) . . ?
C21 C22 C17 121.1(4) . . ?
C21 C22 Br4 121.4(3) . . ?
C17 C22 Br4 117.6(3) . . ?
O4 C23 O3 128.0(4) . . ?
O4 C23 C20 116.4(4) . . ?
O3 C23 C20 115.6(4) . . ?
C1 N1 C2 104.6(4) . . ?
C1 N1 Cd1 130.3(3) . . ?
C2 N1 Cd1 124.6(3) . . ?
C1 N2 C3 107.4(4) . . ?
C1 N2 C4 126.5(4) . . ?
C3 N2 C4 126.0(4) . . ?
C10 N3 C12 106.1(4) . . ?
C10 N3 C6 127.9(4) . . ?
C12 N3 C6 125.9(4) . . ?
C10 N4 C11 105.5(4) . . ?
C10 N4 Cd1 128.3(3) . 1_556 ?
C11 N4 Cd1 126.2(3) . 1_556 ?
C15 N5 C13 106.6(4) . . ?
C15 N5 C8 126.4(4) . . ?
C13 N5 C8 126.7(4) . . ?
C15 N6 C14 105.2(4) . . ?
C15 N6 Cd1 127.1(3) . 1_455 ?
C14 N6 Cd1 123.7(3) . 1_455 ?
Cd1 O1W H1WA 109.2 . . ?
Cd1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 109.4 . . ?
C16 O2 Cd1 126.5(3) . . ?
C23 O3 Cd1 130.3(3) . 1_545 ?
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 N4 2.274(4) 1_554 y
Cd1 O3 2.296(3) 1_565 y
Cd1 O2 2.313(3) . y
Cd1 N6 2.326(4) 1_655 y
Cd1 N1 2.359(4) . y
Cd1 O1W 2.402(3) . y
Br1 C18 1.898(4) . ?
Br2 C19 1.887(4) . ?
Br3 C21 1.892(4) . ?
Br4 C22 1.889(4) . ?
C1 N1 1.310(5) . ?
C1 N2 1.351(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.347(7) . ?
C2 N1 1.380(6) . ?
C2 H2 0.9300 . ?
C3 N2 1.373(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(6) . ?
C4 C9 1.396(6) . ?
C4 N2 1.425(5) . ?
C5 C6 1.386(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.377(6) . ?
C6 N3 1.437(5) . ?
C7 C8 1.388(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(6) . ?
C8 N5 1.433(5) . ?
C9 H9 0.9300 . ?
C10 N4 1.310(6) . ?
C10 N3 1.346(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.326(7) . ?
C11 N4 1.361(6) . ?
C11 H11 0.9300 . ?
C12 N3 1.367(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.340(6) . ?
C13 N5 1.366(5) . ?
C13 H13 0.9300 . ?
C14 N6 1.374(6) . ?
C14 H14 0.9300 . ?
C15 N6 1.308(5) . ?
C15 N5 1.348(5) . ?
C15 H15 0.9300 . ?
C16 O1 1.226(5) . ?
C16 O2 1.255(5) . ?
C16 C17 1.518(6) . ?
C17 C18 1.380(6) . ?
C17 C22 1.390(6) . ?
C18 C19 1.389(6) . ?
C19 C20 1.398(6) . ?
C20 C21 1.386(6) . ?
C20 C23 1.529(6) . ?
C21 C22 1.384(6) . ?
C23 O4 1.227(5) . ?
C23 O3 1.259(5) . ?
N4 Cd1 2.274(4) 1_556 ?
N6 Cd1 2.326(4) 1_455 ?
O1W H1WA 0.8528 . ?
O1W H1WB 0.8529 . ?
O3 Cd1 2.296(3) 1_545 ?
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
O1W H1WB O3 0.85 2.47 2.777(5) 102.4 2_655
O1W H1WA O1 0.85 1.92 2.675(5) 147.5 .
