#------------------------------------------------------------------------------
#$Date: 2018-01-26 10:36:15 +0200 (Fri, 26 Jan 2018) $
#$Revision: 205718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/23/2242337.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2242337
loop_
_publ_author_name
'Li, Xiao-Yan'
'Peng, Yong-Qiong'
'Li, Juan'
'Fu, Wei-Wei'
'Liu, Yang'
'Li, Yu-Ming'
_publ_section_title
;
 Assembly of ZnII and CdII coordination polymers with different
 dimensionalities based on the semi-flexible
 3-(1H-benzimidazol-2-yl)propanoic acid ligand
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              28
_journal_page_last               33
_journal_paper_doi               10.1107/S2056989017017534
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cd (C10 H8 N2 O2)2]'
_chemical_formula_moiety         'C20 H18 Cd N4 O4'
_chemical_formula_sum            'C20 H18 Cd N4 O4'
_chemical_formula_weight         490.79
_chemical_name_systematic
;
Poly[bis[μ₂-3-(1H-benzimidazol-2-yl)propionato]cadmium(II)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.972(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6708(6)
_cell_length_b                   8.0253(3)
_cell_length_c                   17.3834(7)
_cell_measurement_reflns_used    2660
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3480
_cell_measurement_theta_min      3.0240
_cell_volume                     1872.31(13)
_computing_cell_refinement
;
SMART (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and OLEX2 (Dolomanov et al.,
2009)
;
_computing_structure_solution
;
SHELXL2014 (Sheldrick, 2015) and OLEX2 (Dolomanov et al.,
2009)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6654
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.387
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0234P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                2685
_reflns_number_total             3289
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lh5857sup1.cif
_cod_data_source_block           2
_cod_database_code               2242337
_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.
;
_shelx_estimated_absorpt_t_min   0.729
_shelx_estimated_absorpt_t_max   0.804
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cd Cd1 0.22103(2) 0.06562(3) 0.41588(2) 0.02433(9) Uani d 1
C C1 0.4463(3) 1.0429(4) 0.37316(19) 0.0254(8) Uani d 1
C C2 0.4459(3) 1.1926(4) 0.33279(19) 0.0343(9) Uani d 1
H H2 0.3890 1.2587 0.3224 0.041 Uiso calc 1
C C3 0.5321(3) 1.2403(5) 0.3087(2) 0.0442(11) Uani d 1
H H3 0.5337 1.3410 0.2825 0.053 Uiso calc 1
C C4 0.6164(3) 1.1402(5) 0.3229(2) 0.0503(11) Uani d 1
H H4 0.6734 1.1750 0.3056 0.060 Uiso calc 1
C C5 0.6179(3) 0.9902(5) 0.3622(2) 0.0444(10) Uani d 1
H H5 0.6740 0.9224 0.3710 0.053 Uiso calc 1
C C6 0.5323(3) 0.9465(4) 0.3874(2) 0.0298(8) Uani d 1
C C7 0.4118(3) 0.8209(4) 0.43435(18) 0.0263(8) Uani d 1
C C8 0.3603(3) 0.6815(4) 0.46664(19) 0.0305(8) Uani d 1
H H8A 0.3197 0.7255 0.5020 0.037 Uiso calc 1
H H8B 0.4094 0.6069 0.4962 0.037 Uiso calc 1
C C9 0.2949(3) 0.5857(4) 0.4010(2) 0.0404(10) Uani d 1
H H9A 0.3250 0.5925 0.3548 0.048 Uiso calc 1
H H9B 0.2308 0.6413 0.3886 0.048 Uiso calc 1
C C10 0.2768(3) 0.4031(4) 0.4167(2) 0.0261(8) Uani d 1
C C11 0.0502(3) -0.0701(4) 0.18100(19) 0.0274(8) Uani d 1
C C12 0.0484(3) -0.0730(4) 0.1006(2) 0.0373(9) Uani d 1
H H12 -0.0082 -0.1041 0.0648 0.045 Uiso calc 1
C C13 0.1354(3) -0.0273(4) 0.0773(2) 0.0390(10) Uani d 1
H H13 0.1371 -0.0271 0.0241 0.047 Uiso calc 1
C C14 0.2200(3) 0.0185(5) 0.1299(2) 0.0397(10) Uani d 1
H H14 0.2769 0.0493 0.1113 0.048 Uiso calc 1
C C15 0.2218(3) 0.0193(4) 0.2096(2) 0.0336(9) Uani d 1
H H15 0.2790 0.0490 0.2452 0.040 Uiso calc 1
C C16 0.1354(3) -0.0256(4) 0.23458(19) 0.0237(8) Uani d 1
C C17 0.0228(3) -0.0925(4) 0.30217(19) 0.0272(8) Uani d 1
C C18 -0.0301(3) -0.1297(4) 0.3673(2) 0.0333(9) Uani d 1
H H18A 0.0190 -0.1575 0.4136 0.040 Uiso calc 1
H H18B -0.0717 -0.2271 0.3534 0.040 Uiso calc 1
C C19 -0.0936(3) 0.0092(5) 0.3873(2) 0.0433(10) Uani d 1
H H19A -0.1486 0.0260 0.3436 0.052 Uiso calc 1
H H19B -0.0544 0.1107 0.3937 0.052 Uiso calc 1
C C20 -0.1353(3) -0.0190(5) 0.4602(2) 0.0317(9) Uani d 1
O O1 0.21406(17) 0.3287(3) 0.36487(13) 0.0316(6) Uani d 1
O O2 0.32390(18) 0.3331(3) 0.47586(13) 0.0309(6) Uani d 1
O O3 -0.1888(2) 0.0912(3) 0.48158(15) 0.0504(8) Uani d 1
O O4 -0.1163(2) -0.1496(3) 0.49775(14) 0.0448(7) Uani d 1
N N1 0.3712(2) 0.9617(3) 0.40401(15) 0.0242(7) Uani d 1
N N2 0.5075(2) 0.8066(3) 0.42631(16) 0.0313(7) Uani d 1
H H2A 0.5466 0.7247 0.4426 0.038 Uiso calc 1
N N3 0.1154(2) -0.0401(3) 0.31043(16) 0.0277(7) Uani d 1
N N4 -0.0197(2) -0.1100(3) 0.22566(16) 0.0323(7) Uani d 1
H H4A -0.0800 -0.1408 0.2079 0.039 Uiso calc 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 -0.8080 1.2020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cd1 N3 1_545 . 103.73(10) y
N1 Cd1 O1 1_545 . 106.08(9) y
N3 Cd1 O1 . . 93.38(9) y
N1 Cd1 O3 1_545 3_556 100.41(9) y
N3 Cd1 O3 . 3_556 103.63(10) y
O1 Cd1 O3 . 3_556 144.01(9) y
N1 Cd1 O4 1_545 3_556 146.52(9) y
N3 Cd1 O4 . 3_556 104.51(10) y
O1 Cd1 O4 . 3_556 89.85(8) y
O3 Cd1 O4 3_556 3_556 55.44(9) y
N1 Cd1 O2 1_545 . 84.96(8) ?
N3 Cd1 O2 . . 145.40(8) ?
O1 Cd1 O2 . . 52.26(7) ?
O3 Cd1 O2 3_556 . 107.64(9) ?
O4 Cd1 O2 3_556 . 81.96(8) ?
N1 Cd1 C20 1_545 3_556 124.62(11) ?
N3 Cd1 C20 . 3_556 106.84(10) ?
O1 Cd1 C20 . 3_556 116.79(10) ?
O3 Cd1 C20 3_556 3_556 27.87(10) ?
O4 Cd1 C20 3_556 3_556 27.60(9) ?
O2 Cd1 C20 . 3_556 94.44(9) ?
N1 Cd1 C10 1_545 . 96.06(9) ?
N3 Cd1 C10 . . 119.59(10) ?
O1 Cd1 C10 . . 26.30(8) ?
O3 Cd1 C10 3_556 . 128.08(10) ?
O4 Cd1 C10 3_556 . 85.33(9) ?
O2 Cd1 C10 . . 25.96(8) ?
C20 Cd1 C10 3_556 . 106.94(11) ?
C6 C1 C2 . . 119.6(3) ?
C6 C1 N1 . . 109.1(3) ?
C2 C1 N1 . . 131.3(3) ?
C3 C2 C1 . . 118.2(4) ?
C3 C2 H2 . . 120.9 ?
C1 C2 H2 . . 120.9 ?
C2 C3 C4 . . 120.9(4) ?
C2 C3 H3 . . 119.5 ?
C4 C3 H3 . . 119.5 ?
C5 C4 C3 . . 121.7(4) ?
C5 C4 H4 . . 119.2 ?
C3 C4 H4 . . 119.2 ?
C6 C5 C4 . . 116.6(4) ?
C6 C5 H5 . . 121.7 ?
C4 C5 H5 . . 121.7 ?
C5 C6 N2 . . 131.8(4) ?
C5 C6 C1 . . 123.0(4) ?
N2 C6 C1 . . 105.2(3) ?
N1 C7 N2 . . 111.9(3) ?
N1 C7 C8 . . 126.8(3) ?
N2 C7 C8 . . 120.9(3) ?
C7 C8 C9 . . 110.5(3) ?
C7 C8 H8A . . 109.5 ?
C9 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
C9 C8 H8B . . 109.5 ?
H8A C8 H8B . . 108.1 ?
C8 C9 C10 . . 116.5(3) ?
C8 C9 H9A . . 108.2 ?
C10 C9 H9A . . 108.2 ?
C8 C9 H9B . . 108.2 ?
C10 C9 H9B . . 108.2 ?
H9A C9 H9B . . 107.3 ?
O2 C10 O1 . . 123.4(3) ?
O2 C10 C9 . . 120.6(3) ?
O1 C10 C9 . . 115.9(3) ?
O2 C10 Cd1 . . 70.45(18) ?
O1 C10 Cd1 . . 52.94(15) ?
C9 C10 Cd1 . . 168.8(2) ?
N4 C11 C12 . . 132.8(3) ?
N4 C11 C16 . . 105.3(3) ?
C12 C11 C16 . . 121.8(3) ?
C13 C12 C11 . . 116.2(4) ?
C13 C12 H12 . . 121.9 ?
C11 C12 H12 . . 121.9 ?
C12 C13 C14 . . 122.5(4) ?
C12 C13 H13 . . 118.8 ?
C14 C13 H13 . . 118.8 ?
C15 C14 C13 . . 121.2(4) ?
C15 C14 H14 . . 119.4 ?
C13 C14 H14 . . 119.4 ?
C16 C15 C14 . . 117.4(4) ?
C16 C15 H15 . . 121.3 ?
C14 C15 H15 . . 121.3 ?
C15 C16 C11 . . 120.9(3) ?
C15 C16 N3 . . 130.4(3) ?
C11 C16 N3 . . 108.6(3) ?
N3 C17 N4 . . 111.4(3) ?
N3 C17 C18 . . 125.4(3) ?
N4 C17 C18 . . 123.3(3) ?
C17 C18 C19 . . 114.6(3) ?
C17 C18 H18A . . 108.6 ?
C19 C18 H18A . . 108.6 ?
C17 C18 H18B . . 108.6 ?
C19 C18 H18B . . 108.6 ?
H18A C18 H18B . . 107.6 ?
C18 C19 C20 . . 114.4(3) ?
C18 C19 H19A . . 108.7 ?
C20 C19 H19A . . 108.7 ?
C18 C19 H19B . . 108.7 ?
C20 C19 H19B . . 108.7 ?
H19A C19 H19B . . 107.6 ?
O4 C20 O3 . . 121.3(3) ?
O4 C20 C19 . . 119.9(3) ?
O3 C20 C19 . . 118.8(3) ?
O4 C20 Cd1 . 3_556 62.30(19) ?
O3 C20 Cd1 . 3_556 59.13(18) ?
C19 C20 Cd1 . 3_556 176.2(3) ?
C10 O1 Cd1 . . 100.76(19) ?
C10 O2 Cd1 . . 83.59(19) ?
C20 O3 Cd1 . 3_556 93.0(2) ?
C20 O4 Cd1 . 3_556 90.1(2) ?
C7 N1 C1 . . 105.5(3) ?
C7 N1 Cd1 . 1_565 126.7(2) ?
C1 N1 Cd1 . 1_565 127.2(2) ?
C7 N2 C6 . . 108.3(3) ?
C7 N2 H2A . . 125.9 ?
C6 N2 H2A . . 125.9 ?
C17 N3 C16 . . 106.3(3) ?
C17 N3 Cd1 . . 131.2(2) ?
C16 N3 Cd1 . . 121.4(2) ?
C17 N4 C11 . . 108.4(3) ?
C17 N4 H4A . . 125.8 ?
C11 N4 H4A . . 125.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N1 1_545 2.262(3) y
Cd1 N3 . 2.271(3) y
Cd1 O1 . 2.285(2) y
Cd1 O3 3_556 2.293(2) y
Cd1 O4 3_556 2.362(2) y
Cd1 O2 . 2.667(2) ?
Cd1 C20 3_556 2.667(4) ?
Cd1 C10 . 2.813(3) ?
C1 C6 . 1.389(5) ?
C1 C2 . 1.391(4) ?
C1 N1 . 1.406(4) ?
C2 C3 . 1.377(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.389(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.382(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.371(5) ?
C5 H5 . 0.9300 ?
C6 N2 . 1.386(4) ?
C7 N1 . 1.323(4) ?
C7 N2 . 1.346(4) ?
C7 C8 . 1.487(4) ?
C8 C9 . 1.518(4) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.520(4) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 O2 . 1.239(4) ?
C10 O1 . 1.269(4) ?
C11 N4 . 1.378(4) ?
C11 C12 . 1.393(5) ?
C11 C16 . 1.393(4) ?
C12 C13 . 1.377(5) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.382(5) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.382(5) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.382(5) ?
C15 H15 . 0.9300 ?
C16 N3 . 1.401(4) ?
C17 N3 . 1.316(4) ?
C17 N4 . 1.354(4) ?
C17 C18 . 1.485(4) ?
C18 C19 . 1.495(5) ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 C20 . 1.503(5) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 O4 . 1.236(4) ?
C20 O3 . 1.249(4) ?
C20 Cd1 3_556 2.667(4) ?
O3 Cd1 3_556 2.293(2) ?
O4 Cd1 3_556 2.362(2) ?
N1 Cd1 1_565 2.262(3) ?
N2 H2A . 0.8600 ?
N4 H4A . 0.8600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2A O2 3_666 0.86 2.10 2.823(4) 141
N4 H4A O1 2_545 0.86 2.03 2.862(4) 161

_cod_database_fobs_code 2242337
