#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/96/2019683.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_2019683
loop_
_publ_author_name
'Li, Qiang'
'Wang, Hui-Ting'
'Ye, Qiong'
_publ_section_title
;
 One- and two-dimensional CdII coordination polymers constructed from
 2-(2-methyl-1H-benzimidazol-1-yl)acetate ligands
;
_journal_coeditor_code           WQ3072
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              992
_journal_page_last               997
_journal_paper_doi               10.1107/S2053229614020853
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cd (C10 H9 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[μ₃-(2-methylbenzimidazol-1-yl)acetato]cadmium(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.701(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.476(7)
_cell_length_b                   11.641(7)
_cell_length_c                   14.064(13)
_cell_measurement_reflns_used    2201
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4642
_cell_measurement_theta_min      3.5001
_cell_volume                     1879(2)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2005)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2005)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2005)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       ω
_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  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9836
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 180
_diffrn_standards_interval_time  9
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.899
_refine_diff_density_min         -1.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0827P)²+8.5997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.1953
_reflns_number_gt                2168
_reflns_number_total             2421
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wq3072sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019683
_cod_database_fobs_code          2019683
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cd Cd1 1.0000 0.19978(5) 0.2500 0.0358(2) Uani d S 1 2
O O2 0.4757(5) 0.5517(5) 0.3602(4) 0.0522(13) Uani d . 1 1
O O1 0.6585(5) 0.5978(4) 0.3348(4) 0.0504(12) Uani d . 1 1
N N1 0.7357(4) 0.3863(5) 0.4092(4) 0.0366(11) Uani d . 1 1
N N3 0.8943(5) 0.3183(5) 0.3423(4) 0.0362(11) Uani d . 1 1
C C7 0.8174(7) 0.4160(6) 0.5756(5) 0.0486(16) Uani d . 1 1
H H7 0.7498 0.4423 0.6041 0.058 Uiso calc R 1 1
C C6 0.9206(8) 0.4061(7) 0.6259(5) 0.0535(18) Uani d . 1 1
H H6 0.9224 0.4257 0.6900 0.064 Uiso calc R 1 1
C C5 1.0228(8) 0.3675(7) 0.5834(6) 0.0543(19) Uani d . 1 1
H H5 1.0917 0.3658 0.6188 0.065 Uiso calc R 1 1
C C4 1.0234(6) 0.3321(6) 0.4900(5) 0.0444(15) Uani d . 1 1
H H4 1.0909 0.3032 0.4628 0.053 Uiso calc R 1 1
C C3A 0.9202(5) 0.3407(5) 0.4375(5) 0.0359(12) Uani d . 1 1
C C7A 0.8189(6) 0.3852(5) 0.4805(4) 0.0363(12) Uani d . 1 1
C C2 0.7836(6) 0.3459(5) 0.3291(4) 0.0361(13) Uani d . 1 1
C C8 0.6168(6) 0.4225(6) 0.4193(5) 0.0450(15) Uani d . 1 1
H H8A 0.6015 0.4330 0.4864 0.054 Uiso calc R 1 1
H H8B 0.5663 0.3613 0.3965 0.054 Uiso calc R 1 1
C C9 0.5842(6) 0.5333(6) 0.3667(5) 0.0394(13) Uani d . 1 1
C C10 0.7180(7) 0.3343(7) 0.2375(5) 0.0496(17) Uani d . 1 1
H H10A 0.7622 0.2882 0.1943 0.074 Uiso calc R 1 1
H H10B 0.7054 0.4090 0.2105 0.074 Uiso calc R 1 1
H H10C 0.6443 0.2981 0.2489 0.074 Uiso calc R 1 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'
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'
H H 0.0000 0.0000 '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
O2 Cd1 N3 4_645 2_755 90.03(19) y
O2 Cd1 N3 3_545 2_755 154.3(2) y
N3 Cd1 N3 . 2_755 104.7(3) y
N3 Cd1 O2 . 4_645 154.3(2) ?
N3 Cd1 O2 . 3_545 90.03(19) ?
O2 Cd1 O2 4_645 3_545 84.9(3) y
N3 Cd1 O1 . 4_645 100.02(19) ?
N3 Cd1 O1 2_755 4_645 114.47(19) y
O2 Cd1 O1 4_645 4_645 54.39(18) ?
O2 Cd1 O1 3_545 4_645 82.7(2) y
N3 Cd1 O1 . 3_545 114.47(19) y
N3 Cd1 O1 2_755 3_545 100.02(19) y
O2 Cd1 O1 4_645 3_545 82.7(2) ?
O2 Cd1 O1 3_545 3_545 54.39(18) y
O1 Cd1 O1 4_645 3_545 122.5(2) y
N3 Cd1 C9 . 4_645 126.5(2) ?
N3 Cd1 C9 2_755 4_645 106.2(2) ?
O2 Cd1 C9 4_645 4_645 27.82(19) ?
O2 Cd1 C9 3_545 4_645 80.2(2) ?
O1 Cd1 C9 4_645 4_645 26.84(19) ?
O1 Cd1 C9 3_545 4_645 101.8(2) ?
N3 Cd1 C9 . 3_545 106.2(2) ?
N3 Cd1 C9 2_755 3_545 126.5(2) ?
O2 Cd1 C9 4_645 3_545 80.2(2) ?
O2 Cd1 C9 3_545 3_545 27.82(19) ?
O1 Cd1 C9 4_645 3_545 101.8(2) ?
O1 Cd1 C9 3_545 3_545 26.84(19) ?
C9 Cd1 C9 4_645 3_545 88.7(3) ?
C9 O2 Cd1 . 3_455 92.7(4) ?
C9 O1 Cd1 . 3_455 87.7(4) ?
C2 N1 C7A . . 108.7(5) ?
C2 N1 C8 . . 125.7(6) ?
C7A N1 C8 . . 125.6(6) ?
C2 N3 C3A . . 106.4(5) ?
C2 N3 Cd1 . . 126.2(4) ?
C3A N3 Cd1 . . 123.9(4) ?
C7A C7 C6 . . 117.0(7) ?
C7A C7 H7 . . 121.5 ?
C6 C7 H7 . . 121.5 ?
C7 C6 C5 . . 121.9(7) ?
C7 C6 H6 . . 119.1 ?
C5 C6 H6 . . 119.1 ?
C4 C5 C6 . . 121.3(7) ?
C4 C5 H5 . . 119.4 ?
C6 C5 H5 . . 119.4 ?
C5 C4 C3A . . 118.0(7) ?
C5 C4 H4 . . 121.0 ?
C3A C4 H4 . . 121.0 ?
N3 C3A C4 . . 131.8(6) ?
N3 C3A C7A . . 108.2(5) ?
C4 C3A C7A . . 119.9(6) ?
N1 C7A C7 . . 133.2(6) ?
N1 C7A C3A . . 105.0(5) ?
C7 C7A C3A . . 121.8(6) ?
N3 C2 N1 . . 111.7(6) ?
N3 C2 C10 . . 125.0(6) ?
N1 C2 C10 . . 123.3(6) ?
N1 C8 C9 . . 115.2(6) ?
N1 C8 H8A . . 108.5 ?
C9 C8 H8A . . 108.5 ?
N1 C8 H8B . . 108.5 ?
C9 C8 H8B . . 108.5 ?
H8A C8 H8B . . 107.5 ?
O1 C9 O2 . . 123.9(7) ?
O1 C9 C8 . . 121.8(6) ?
O2 C9 C8 . . 114.3(6) ?
O1 C9 Cd1 . 3_455 65.5(4) ?
O2 C9 Cd1 . 3_455 59.5(4) ?
C8 C9 Cd1 . 3_455 168.0(5) ?
C2 C10 H10A . . 109.5 ?
C2 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C2 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
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 N3 . 2.258(5) y
Cd1 N3 2_755 2.258(5) ?
Cd1 O2 4_645 2.337(5) ?
Cd1 O1 4_645 2.467(5) ?
Cd1 O1 3_545 2.467(5) y
Cd1 O2 3_545 2.337(5) y
Cd1 C9 4_645 2.710(7) ?
Cd1 C9 3_545 2.710(7) ?
O2 C9 . 1.266(8) ?
O2 Cd1 3_455 2.337(5) ?
O1 C9 . 1.224(8) ?
O1 Cd1 3_455 2.467(5) ?
N1 C2 . 1.346(8) ?
N1 C7A . 1.376(8) ?
N1 C8 . 1.436(8) ?
N3 C2 . 1.321(8) ?
N3 C3A . 1.394(8) ?
C7 C7A . 1.385(9) ?
C7 C6 . 1.377(11) ?
C7 H7 . 0.9300 ?
C6 C5 . 1.397(12) ?
C6 H6 . 0.9300 ?
C5 C4 . 1.377(11) ?
C5 H5 . 0.9300 ?
C4 C3A . 1.392(9) ?
C4 H4 . 0.9300 ?
C3A C7A . 1.414(9) ?
C2 C10 . 1.489(9) ?
C8 C9 . 1.532(9) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 Cd1 3_455 2.710(7) ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N3 Cd1 N3 C2 2_755 . 100.6(5)
O2 Cd1 N3 C2 4_645 . -22.4(8)
O2 Cd1 N3 C2 3_545 . -100.7(5)
O1 Cd1 N3 C2 4_645 . -18.1(6)
O1 Cd1 N3 C2 3_545 . -150.9(5)
C9 Cd1 N3 C2 4_645 . -22.9(6)
C9 Cd1 N3 C2 3_545 . -123.6(5)
N3 Cd1 N3 C3A 2_755 . -103.5(5)
O2 Cd1 N3 C3A 4_645 . 133.5(5)
O2 Cd1 N3 C3A 3_545 . 55.2(5)
O1 Cd1 N3 C3A 4_645 . 137.7(5)
O1 Cd1 N3 C3A 3_545 . 4.9(6)
C9 Cd1 N3 C3A 4_645 . 133.0(5)
C9 Cd1 N3 C3A 3_545 . 32.2(5)
C7A C7 C6 C5 . . 0.4(11)
C7 C6 C5 C4 . . -3.3(12)
C6 C5 C4 C3A . . 2.9(11)
C2 N3 C3A C4 . . -177.3(7)
Cd1 N3 C3A C4 . . 22.8(10)
C2 N3 C3A C7A . . -0.9(7)
Cd1 N3 C3A C7A . . -160.8(4)
C5 C4 C3A N3 . . 176.2(7)
C5 C4 C3A C7A . . 0.2(10)
C2 N1 C7A C7 . . -179.5(7)
C8 N1 C7A C7 . . -0.7(11)
C2 N1 C7A C3A . . -0.2(7)
C8 N1 C7A C3A . . 178.6(6)
C6 C7 C7A N1 . . -178.1(7)
C6 C7 C7A C3A . . 2.7(10)
N3 C3A C7A N1 . . 0.7(7)
C4 C3A C7A N1 . . 177.6(6)
N3 C3A C7A C7 . . -179.9(6)
C4 C3A C7A C7 . . -3.0(10)
C3A N3 C2 N1 . . 0.8(7)
Cd1 N3 C2 N1 . . 160.1(4)
C3A N3 C2 C10 . . -179.1(6)
Cd1 N3 C2 C10 . . -19.8(9)
C7A N1 C2 N3 . . -0.4(7)
C8 N1 C2 N3 . . -179.2(6)
C7A N1 C2 C10 . . 179.5(6)
C8 N1 C2 C10 . . 0.7(10)
C2 N1 C8 C9 . . -69.4(9)
C7A N1 C8 C9 . . 112.0(7)
Cd1 O1 C9 O2 3_455 . -11.4(7)
Cd1 O1 C9 C8 3_455 . 169.1(6)
Cd1 O2 C9 O1 3_455 . 12.0(7)
Cd1 O2 C9 C8 3_455 . -168.4(5)
N1 C8 C9 O1 . . -13.9(10)
N1 C8 C9 O2 . . 166.5(6)
N1 C8 C9 Cd1 . 3_455 110(2)
