#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/19/2211912.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_2211912
loop_
_publ_author_name
'Long-Fei Zu'
'Yong Wang'
'Zhong-Min Su'
'Kui-Zhan Shao'
'Ya-Hui Zhao'
_publ_section_title
catena-Poly[[diaquabis(2-methoxymethyl-1H-benzimidazole-κN³)cadmium(II)]-μ-terephthalato-κ²O:O']
_journal_coeditor_code           NG2179
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m292
_journal_page_last               m293
_journal_paper_doi               10.1107/S1600536806054274
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H28 Cd N4 O8'
_chemical_formula_moiety         'C26 H28 Cd N4 O8'
_chemical_formula_sum            'C26 H28 Cd N4 O8'
_chemical_formula_weight         636.92
_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                94.120(5)
_cell_angle_beta                 103.502(5)
_cell_angle_gamma                111.320(5)
_cell_formula_units_Z            1
_cell_length_a                   7.622(5)
_cell_length_b                   8.714(5)
_cell_length_c                   11.082(5)
_cell_measurement_reflns_used    286
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.05
_cell_volume                     656.7(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4086
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  10
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.8636
_exptl_absorpt_correction_T_min  0.8285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2957
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0283
_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)+(0.0261P)²+0.3405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                2888
_reflns_number_total             2957
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2179.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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_database_code               2211912
_cod_database_fobs_code          2211912
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cd Cd1 0.0000 0.0000 0.0000 0.02386(8) Uani d S 1
O O1 0.2081(2) 0.0342(2) 0.19844(14) 0.0325(4) Uani d . 1
O O3W -0.2438(3) 0.0440(2) 0.07786(17) 0.0365(4) Uani d D 1
O O2 0.4052(2) -0.0866(2) 0.15584(15) 0.0324(4) Uani d . 1
N N1 -0.1281(3) -0.2802(2) 0.00180(18) 0.0282(4) Uani d . 1
O O4 -0.2183(4) -0.5525(2) -0.28498(19) 0.0614(6) Uani d . 1
N N2 -0.2735(3) -0.5555(2) -0.05820(19) 0.0328(4) Uani d . 1
H H2 -0.3170 -0.6518 -0.1051 0.039 Uiso calc R 1
C C3 -0.1793(3) -0.4071(3) -0.0889(2) 0.0294(5) Uani d . 1
C C4 -0.2880(3) -0.5250(3) 0.0625(2) 0.0301(5) Uani d . 1
C C5 -0.3743(4) -0.6294(3) 0.1395(3) 0.0384(6) Uani d . 1
H H5 -0.4383 -0.7445 0.1129 0.046 Uiso calc R 1
C C11 0.4231(3) -0.0094(3) 0.3706(2) 0.0267(5) Uani d . 1
C C2 -0.1427(4) -0.3930(3) -0.2150(2) 0.0363(5) Uani d . 1
H H2A -0.2058 -0.3254 -0.2575 0.044 Uiso calc R 1
H H2B -0.0030 -0.3399 -0.2053 0.044 Uiso calc R 1
C C10 0.3390(3) -0.0217(3) 0.2308(2) 0.0252(4) Uani d . 1
C C9 -0.1946(3) -0.3517(3) 0.1003(2) 0.0274(5) Uani d . 1
C C8 -0.1815(4) -0.2778(3) 0.2191(2) 0.0354(5) Uani d . 1
H H8 -0.1183 -0.1627 0.2457 0.042 Uiso calc R 1
C C12 0.3376(4) 0.0370(3) 0.4562(2) 0.0359(6) Uani d . 1
H H12 0.2283 0.0625 0.4275 0.043 Uiso calc R 1
C C6 -0.3608(4) -0.5552(3) 0.2564(3) 0.0422(6) Uani d . 1
H H6 -0.4159 -0.6216 0.3108 0.051 Uiso calc R 1
C C7 -0.2657(4) -0.3816(3) 0.2961(3) 0.0423(6) Uani d . 1
H H7 -0.2594 -0.3353 0.3761 0.051 Uiso calc R 1
C C1 -0.2059(6) -0.5525(4) -0.4080(3) 0.0699(10) Uani d . 1
H H1A -0.2599 -0.6657 -0.4521 0.105 Uiso calc R 1
H H1B -0.0709 -0.4999 -0.4074 0.105 Uiso calc R 1
H H1C -0.2782 -0.4921 -0.4496 0.105 Uiso calc R 1
C C13 0.4132(4) 0.0459(3) 0.5844(2) 0.0364(6) Uani d . 1
H H13 0.3536 0.0767 0.6407 0.044 Uiso calc R 1
H H3B -0.308(4) 0.061(4) 0.0087(18) 0.068(11) Uiso d D 1
H H3A -0.328(3) -0.004(4) 0.117(2) 0.059(10) Uiso d D 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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cd1 N1 . 2 180.00(15) ?
N1 Cd1 O1 . . 88.26(6) yes
N1 Cd1 O1 2 . 91.74(6) ?
N1 Cd1 O1 . 2 91.74(6) ?
N1 Cd1 O1 2 2 88.26(6) ?
O1 Cd1 O1 . 2 180.00(5) ?
N1 Cd1 O3W . . 92.80(7) yes
N1 Cd1 O3W 2 . 87.20(7) ?
O1 Cd1 O3W . . 94.20(7) yes
O1 Cd1 O3W 2 . 85.80(7) ?
N1 Cd1 O3W . 2 87.20(7) ?
N1 Cd1 O3W 2 2 92.80(7) ?
O1 Cd1 O3W . 2 85.80(7) ?
O1 Cd1 O3W 2 2 94.20(7) ?
O3W Cd1 O3W . 2 180.00(7) ?
C10 O1 Cd1 . . 128.85(14) ?
Cd1 O3W H3B . . 97(2) ?
Cd1 O3W H3A . . 140(2) ?
H3B O3W H3A . . 107(2) ?
C3 N1 C9 . . 105.10(19) ?
C3 N1 Cd1 . . 129.85(16) ?
C9 N1 Cd1 . . 124.52(14) ?
C2 O4 C1 . . 112.9(2) ?
C3 N2 C4 . . 107.52(19) ?
C3 N2 H2 . . 126.2 ?
C4 N2 H2 . . 126.2 ?
N1 C3 N2 . . 113.1(2) ?
N1 C3 C2 . . 125.0(2) ?
N2 C3 C2 . . 121.9(2) ?
N2 C4 C5 . . 132.6(2) ?
N2 C4 C9 . . 105.3(2) ?
C5 C4 C9 . . 122.1(2) ?
C6 C5 C4 . . 117.0(2) ?
C6 C5 H5 . . 121.5 ?
C4 C5 H5 . . 121.5 ?
C12 C11 C13 . 2_656 118.7(2) ?
C12 C11 C10 . . 120.7(2) ?
C13 C11 C10 2_656 . 120.6(2) ?
O4 C2 C3 . . 108.3(2) ?
O4 C2 H2A . . 110.0 ?
C3 C2 H2A . . 110.0 ?
O4 C2 H2B . . 110.0 ?
C3 C2 H2B . . 110.0 ?
H2A C2 H2B . . 108.4 ?
O1 C10 O2 . . 125.1(2) ?
O1 C10 C11 . . 116.81(19) ?
O2 C10 C11 . . 118.10(19) ?
C8 C9 C4 . . 120.5(2) ?
C8 C9 N1 . . 130.5(2) ?
C4 C9 N1 . . 108.9(2) ?
C7 C8 C9 . . 117.5(2) ?
C7 C8 H8 . . 121.3 ?
C9 C8 H8 . . 121.3 ?
C11 C12 C13 . . 120.6(2) ?
C11 C12 H12 . . 119.7 ?
C13 C12 H12 . . 119.7 ?
C5 C6 C7 . . 121.5(2) ?
C5 C6 H6 . . 119.2 ?
C7 C6 H6 . . 119.2 ?
C8 C7 C6 . . 121.5(2) ?
C8 C7 H7 . . 119.3 ?
C6 C7 H7 . . 119.3 ?
O4 C1 H1A . . 109.5 ?
O4 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
O4 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C12 C13 C11 . 2_656 120.7(2) ?
C12 C13 H13 . . 119.7 ?
C11 C13 H13 2_656 . 119.7 ?
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 . 2.280(2) yes
Cd1 N1 2 2.280(2) ?
Cd1 O1 . 2.3183(18) yes
Cd1 O1 2 2.3183(18) ?
Cd1 O3W . 2.359(2) yes
Cd1 O3W 2 2.359(2) ?
O1 C10 . 1.254(3) ?
O3W H3B . 0.862(10) ?
O3W H3A . 0.857(10) ?
O2 C10 . 1.265(3) ?
N1 C3 . 1.315(3) ?
N1 C9 . 1.402(3) ?
O4 C2 . 1.386(3) ?
O4 C1 . 1.389(3) ?
N2 C3 . 1.343(3) ?
N2 C4 . 1.382(3) ?
N2 H2 . 0.8600 ?
C3 C2 . 1.493(3) ?
C4 C5 . 1.388(3) ?
C4 C9 . 1.397(3) ?
C5 C6 . 1.370(4) ?
C5 H5 . 0.9300 ?
C11 C12 . 1.383(3) ?
C11 C13 2_656 1.389(3) ?
C11 C10 . 1.512(3) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C9 C8 . 1.388(3) ?
C8 C7 . 1.380(3) ?
C8 H8 . 0.9300 ?
C12 C13 . 1.388(3) ?
C12 H12 . 0.9300 ?
C6 C7 . 1.402(4) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C13 C11 2_656 1.389(3) ?
C13 H13 . 0.9300 ?
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 H2 O2 2_545 0.86 2.12 2.939(3) 159.4
O3W H3B O2 2 0.862(10) 1.863(12) 2.709(3) 167(3)
O3W H3A O2 1_455 0.857(10) 2.056(16) 2.864(3) 157(3)
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
N1 Cd1 O1 C10 . . 62.65(19)
N1 Cd1 O1 C10 2 . -117.35(19)
O3W Cd1 O1 C10 . . 155.33(19)
O3W Cd1 O1 C10 2 . -24.67(19)
O1 Cd1 N1 C3 . . -139.2(2)
O1 Cd1 N1 C3 2 . 40.8(2)
O3W Cd1 N1 C3 . . 126.7(2)
O3W Cd1 N1 C3 2 . -53.3(2)
O1 Cd1 N1 C9 . . 50.53(18)
O1 Cd1 N1 C9 2 . -129.47(18)
O3W Cd1 N1 C9 . . -43.59(18)
O3W Cd1 N1 C9 2 . 136.41(18)
C9 N1 C3 N2 . . 0.0(3)
Cd1 N1 C3 N2 . . -171.76(15)
C9 N1 C3 C2 . . 178.9(2)
Cd1 N1 C3 C2 . . 7.2(3)
C4 N2 C3 N1 . . 0.6(3)
C4 N2 C3 C2 . . -178.4(2)
C3 N2 C4 C5 . . 177.9(3)
C3 N2 C4 C9 . . -0.9(3)
N2 C4 C5 C6 . . -179.9(3)
C9 C4 C5 C6 . . -1.2(4)
C1 O4 C2 C3 . . 175.1(3)
N1 C3 C2 O4 . . -179.6(2)
N2 C3 C2 O4 . . -0.8(3)
Cd1 O1 C10 O2 . . 12.5(3)
Cd1 O1 C10 C11 . . -167.71(14)
C12 C11 C10 O1 . . 9.8(3)
C13 C11 C10 O1 2_656 . -170.8(2)
C12 C11 C10 O2 . . -170.4(2)
C13 C11 C10 O2 2_656 . 9.1(3)
N2 C4 C9 C8 . . -179.7(2)
C5 C4 C9 C8 . . 1.3(4)
N2 C4 C9 N1 . . 0.9(3)
C5 C4 C9 N1 . . -178.1(2)
C3 N1 C9 C8 . . -179.9(2)
Cd1 N1 C9 C8 . . -7.6(3)
C3 N1 C9 C4 . . -0.6(3)
Cd1 N1 C9 C4 . . 171.75(15)
C4 C9 C8 C7 . . -0.7(4)
N1 C9 C8 C7 . . 178.6(2)
C13 C11 C12 C13 2_656 . -0.4(4)
C10 C11 C12 C13 . . 179.1(2)
C4 C5 C6 C7 . . 0.6(4)
C9 C8 C7 C6 . . 0.1(4)
C5 C6 C7 C8 . . -0.1(4)
C11 C12 C13 C11 . 2_656 0.4(4)
