#------------------------------------------------------------------------------
#$Date: 2023-01-30 12:16:46 +0200 (Mon, 30 Jan 2023) $
#$Revision: 280665 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/66/8106621.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_8106621
loop_
_publ_author_name
'Zhang, Qian'
'Li, Yue'
'Yu, Qiong-Yan'
_publ_section_title
;
 Crystal structure of poly[aqua-bis(nitrato-κ2
 O,O′)-(μ3-1,3-benzimidazol-3-ium-1,3-diacetato-κ4
 O,O′:O′′:O′′′)dysprosium(III)],
 C11H11DyN4O11
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              619
_journal_page_last               621
_journal_paper_doi               10.1515/ncrs-2016-0379
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C11 H11 Dy N4 O11'
_chemical_formula_sum            'C11 H11 Dy N4 O11'
_chemical_formula_weight         537.74
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.233(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.073(4)
_cell_length_b                   14.704(4)
_cell_length_c                   8.763(3)
_cell_measurement_reflns_used    860
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      3.05
_cell_volume                     1551.4(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'SHELX [18]'
_computing_publication_material  'SHELX [18]'
_computing_structure_refinement  'SHELX [18]'
_computing_structure_solution    'SHELX [18]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9235
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.891
_exptl_absorpt_correction_T_max  0.5914
_exptl_absorpt_correction_T_min  0.4730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.888
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0386P)²+0.1074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                2994
_reflns_number_total             3379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0379_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        1551.3(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8106621
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.827724(10) 0.622154(7) 0.153115(12) 0.01925(6) Uani 1 1 d . . .
O1 O 1.03690(16) 0.30317(13) -0.3104(2) 0.0297(4) Uani 1 1 d . . .
O2 O 1.07952(17) 0.19565(14) -0.4752(2) 0.0348(5) Uani 1 1 d . . .
O3 O 0.78840(16) 0.49057(12) -0.0147(2) 0.0259(4) Uani 1 1 d . . .
O4 O 0.71253(19) 0.62053(11) -0.0928(2) 0.0271(4) Uani 1 1 d . . .
O5 O 1.0187(3) 0.4143(2) 0.3482(3) 0.0701(9) Uani 1 1 d . . .
O6 O 0.86727(19) 0.49409(15) 0.3255(2) 0.0385(5) Uani 1 1 d . . .
O7 O 0.99773(19) 0.52234(14) 0.1794(2) 0.0386(5) Uani 1 1 d . . .
O8 O 0.64434(17) 0.56117(13) 0.2082(2) 0.0293(4) Uani 1 1 d . . .
O9 O 0.56479(18) 0.57656(16) 0.4217(2) 0.0405(5) Uani 1 1 d . . .
O10 O 0.7271(2) 0.63656(14) 0.3932(2) 0.0333(5) Uani 1 1 d . . .
N1 N 0.7357(2) 0.40731(15) -0.2986(2) 0.0240(5) Uani 1 1 d . . .
N2 N 0.81350(19) 0.28621(15) -0.3867(3) 0.0254(5) Uani 1 1 d . . .
N3 N 0.9632(2) 0.47502(17) 0.2852(3) 0.0355(6) Uani 1 1 d . . .
N4 N 0.6424(2) 0.59069(17) 0.3431(3) 0.0268(5) Uani 1 1 d . . .
C1 C 0.8143(2) 0.37567(17) -0.3810(3) 0.0248(6) Uani 1 1 d . . .
H1A H 0.8641 0.4121 -0.4293 0.030 Uiso 1 1 calc R . .
C2 C 0.6788(2) 0.33277(17) -0.2420(3) 0.0223(5) Uani 1 1 d . . .
C3 C 0.5908(2) 0.3274(2) -0.1509(3) 0.0314(6) Uani 1 1 d . . .
H3A H 0.5585 0.3793 -0.1127 0.038 Uiso 1 1 calc R . .
C4 C 0.5530(3) 0.2416(2) -0.1193(4) 0.0391(7) Uani 1 1 d . . .
H4A H 0.4939 0.2352 -0.0578 0.047 Uiso 1 1 calc R . .
C5 C 0.6016(3) 0.1640(2) -0.1776(4) 0.0383(7) Uani 1 1 d . . .
H5A H 0.5735 0.1072 -0.1539 0.046 Uiso 1 1 calc R . .
C6 C 0.6898(2) 0.16848(18) -0.2689(3) 0.0299(6) Uani 1 1 d . . .
H6A H 0.7213 0.1165 -0.3079 0.036 Uiso 1 1 calc R . .
C7 C 0.7289(2) 0.25542(17) -0.2995(3) 0.0228(5) Uani 1 1 d . . .
C8 C 0.8921(2) 0.2306(2) -0.4662(3) 0.0312(6) Uani 1 1 d . . .
H8A H 0.8831 0.2443 -0.5747 0.037 Uiso 1 1 calc R . .
H8B H 0.8736 0.1670 -0.4534 0.037 Uiso 1 1 calc R . .
C9 C 1.0131(2) 0.24475(17) -0.4109(3) 0.0225(5) Uani 1 1 d . . .
C10 C 0.7089(3) 0.50271(17) -0.2752(3) 0.0305(7) Uani 1 1 d . . .
H10A H 0.6298 0.5110 -0.2989 0.037 Uiso 1 1 calc R . .
H10B H 0.7471 0.5390 -0.3473 0.037 Uiso 1 1 calc R . .
C11 C 0.7386(2) 0.53891(17) -0.1157(3) 0.0227(5) Uani 1 1 d . . .
O1W O 0.73540(18) 0.76199(12) 0.1590(2) 0.0304(4) Uani 1 1 d . . .
H1WB H 0.7278 0.7950 0.0777 0.037 Uiso 1 1 d R . .
H1WA H 0.7348 0.7964 0.2410 0.037 Uiso 1 1 d R . .
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'
Dy Dy -0.1892 4.4098 '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
O2 Dy1 O1 79.72(7) 2_754 3_765
O2 Dy1 O1W 81.73(7) 2_754 .
O1 Dy1 O1W 83.55(7) 3_765 .
O2 Dy1 O6 135.39(8) 2_754 .
O1 Dy1 O6 84.31(8) 3_765 .
O1W Dy1 O6 137.41(7) . .
O2 Dy1 O3 92.71(7) 2_754 .
O1 Dy1 O3 145.16(7) 3_765 .
O1W Dy1 O3 129.33(7) . .
O6 Dy1 O3 77.47(8) . .
O2 Dy1 O8 143.64(7) 2_754 .
O1 Dy1 O8 130.89(6) 3_765 .
O1W Dy1 O8 83.07(7) . .
O6 Dy1 O8 74.69(7) . .
O3 Dy1 O8 72.20(6) . .
O2 Dy1 O4 71.31(8) 2_754 .
O1 Dy1 O4 147.38(6) 3_765 .
O1W Dy1 O4 77.87(6) . .
O6 Dy1 O4 127.08(7) . .
O3 Dy1 O4 53.13(6) . .
O8 Dy1 O4 73.29(7) . .
O2 Dy1 O10 146.22(7) 2_754 .
O1 Dy1 O10 80.02(7) 3_765 .
O1W Dy1 O10 69.36(7) . .
O6 Dy1 O10 68.38(7) . .
O3 Dy1 O10 118.92(7) . .
O8 Dy1 O10 51.07(7) . .
O4 Dy1 O10 116.98(8) . .
O2 Dy1 O7 84.25(8) 2_754 .
O1 Dy1 O7 71.93(7) 3_765 .
O1W Dy1 O7 153.56(7) . .
O6 Dy1 O7 51.16(7) . .
O3 Dy1 O7 73.50(7) . .
O8 Dy1 O7 120.45(7) . .
O4 Dy1 O7 118.37(7) . .
O10 Dy1 O7 114.40(7) . .
O2 Dy1 C11 78.91(7) 2_754 .
O1 Dy1 C11 155.80(7) 3_765 .
O1W Dy1 C11 104.39(7) . .
O6 Dy1 C11 103.25(8) . .
O3 Dy1 C11 26.58(7) . .
O8 Dy1 C11 73.21(7) . .
O4 Dy1 C11 26.78(7) . .
O10 Dy1 C11 124.18(7) . .
O7 Dy1 C11 94.70(7) . .
O2 Dy1 N3 109.77(8) 2_754 .
O1 Dy1 N3 76.43(7) 3_765 .
O1W Dy1 N3 154.36(7) . .
O6 Dy1 N3 25.62(7) . .
O3 Dy1 N3 74.33(7) . .
O8 Dy1 N3 97.97(7) . .
O4 Dy1 N3 127.14(6) . .
O10 Dy1 N3 91.26(7) . .
O7 Dy1 N3 25.55(7) . .
C11 Dy1 N3 100.38(7) . .
O2 Dy1 N4 155.17(7) 2_754 .
O1 Dy1 N4 105.68(7) 3_765 .
O1W Dy1 N4 74.98(7) . .
O6 Dy1 N4 69.39(7) . .
O3 Dy1 N4 95.41(7) . .
O8 Dy1 N4 25.32(6) . .
O4 Dy1 N4 95.15(7) . .
O10 Dy1 N4 25.76(7) . .
O7 Dy1 N4 120.55(7) . .
C11 Dy1 N4 98.49(7) . .
N3 Dy1 N4 95.01(7) . .
C9 O1 Dy1 148.78(18) . 3_765
C9 O2 Dy1 163.38(19) . 2_744
C11 O3 Dy1 92.15(15) . .
C11 O4 Dy1 90.96(16) . .
N3 O6 Dy1 98.03(16) . .
N3 O7 Dy1 94.46(17) . .
N4 O8 Dy1 97.87(16) . .
N4 O10 Dy1 95.29(15) . .
C1 N1 C2 108.0(2) . .
C1 N1 C10 126.4(2) . .
C2 N1 C10 125.6(2) . .
C1 N2 C7 107.9(2) . .
C1 N2 C8 124.9(2) . .
C7 N2 C8 127.2(2) . .
O5 N3 O7 122.5(3) . .
O5 N3 O6 121.2(3) . .
O7 N3 O6 116.3(2) . .
O5 N3 Dy1 176.7(2) . .
O7 N3 Dy1 59.99(14) . .
O6 N3 Dy1 56.35(13) . .
O9 N4 O8 122.5(3) . .
O9 N4 O10 121.7(2) . .
O8 N4 O10 115.8(2) . .
O9 N4 Dy1 179.2(2) . .
O8 N4 Dy1 56.81(13) . .
O10 N4 Dy1 58.95(14) . .
N1 C1 N2 111.7(2) . .
N1 C1 H1A 124.1 . .
N2 C1 H1A 124.1 . .
C3 C2 N1 131.9(2) . .
C3 C2 C7 122.3(2) . .
N1 C2 C7 105.8(2) . .
C4 C3 C2 116.8(3) . .
C4 C3 H3A 121.6 . .
C2 C3 H3A 121.6 . .
C3 C4 C5 121.4(3) . .
C3 C4 H4A 119.3 . .
C5 C4 H4A 119.3 . .
C6 C5 C4 122.4(3) . .
C6 C5 H5A 118.8 . .
C4 C5 H5A 118.8 . .
C5 C6 C7 116.2(3) . .
C5 C6 H6A 121.9 . .
C7 C6 H6A 121.9 . .
C6 C7 N2 132.4(2) . .
C6 C7 C2 120.9(3) . .
N2 C7 C2 106.7(2) . .
N2 C8 C9 114.4(2) . .
N2 C8 H8A 108.7 . .
C9 C8 H8A 108.7 . .
N2 C8 H8B 108.7 . .
C9 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
O1 C9 O2 126.6(3) . .
O1 C9 C8 119.0(2) . .
O2 C9 C8 114.4(2) . .
N1 C10 C11 115.3(2) . .
N1 C10 H10A 108.4 . .
C11 C10 H10A 108.4 . .
N1 C10 H10B 108.4 . .
C11 C10 H10B 108.4 . .
H10A C10 H10B 107.5 . .
O3 C11 O4 122.7(2) . .
O3 C11 C10 121.4(2) . .
O4 C11 C10 115.9(2) . .
O3 C11 Dy1 61.27(13) . .
O4 C11 Dy1 62.26(14) . .
C10 C11 Dy1 168.9(2) . .
Dy1 O1W H1WB 119.9 . .
Dy1 O1W H1WA 123.8 . .
H1WB O1W H1WA 110.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O2 2.2608(18) 2_754
Dy1 O1 2.3333(19) 3_765
Dy1 O1W 2.3411(19) .
Dy1 O6 2.439(2) .
Dy1 O3 2.4554(18) .
Dy1 O8 2.469(2) .
Dy1 O4 2.477(2) .
Dy1 O10 2.515(2) .
Dy1 O7 2.520(2) .
Dy1 C11 2.798(3) .
Dy1 N3 2.901(3) .
Dy1 N4 2.922(2) .
O1 C9 1.248(3) .
O1 Dy1 2.3333(19) 3_765
O2 C9 1.244(3) .
O2 Dy1 2.2608(18) 2_744
O3 C11 1.253(3) .
O4 C11 1.261(3) .
O5 N3 1.222(3) .
O6 N3 1.267(3) .
O7 N3 1.255(3) .
O8 N4 1.262(3) .
O9 N4 1.221(3) .
O10 N4 1.275(3) .
N1 C1 1.318(4) .
N1 C2 1.404(3) .
N1 C10 1.458(3) .
N2 C1 1.316(3) .
N2 C7 1.396(3) .
N2 C8 1.466(3) .
C1 H1A 0.9300 .
C2 C3 1.377(4) .
C2 C7 1.399(4) .
C3 C4 1.377(4) .
C3 H3A 0.9300 .
C4 C5 1.397(5) .
C4 H4A 0.9300 .
C5 C6 1.380(4) .
C5 H5A 0.9300 .
C6 C7 1.396(4) .
C6 H6A 0.9300 .
C8 C9 1.519(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C10 C11 1.514(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
O1W H1WB 0.8612 .
O1W H1WA 0.8792 .
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{84681bc6-dd4e-4288-8e7d-3ff535c65f07} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{84681bc6-dd4e-4288-8e7d-3ff535c65f07} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
EE
