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#$Date: 2022-10-25 11:50:18 +0300 (Tue, 25 Oct 2022) $
#$Revision: 278772 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/59/8105971.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_8105971
loop_
_publ_author_name
'Xu, Bin'
'Yang, Qing-Lin'
'Yun, Meng'
'Zhang, Xiao-Yu'
'Wu, Yan-Fang'
'Dong, Xiu-Yan'
_publ_section_title
;
 Synthesis and crystal structure of
 poly[(\m2-nitrato-\k4O,O&#x2032;:O&#x2032;,O&#x2032;&#x2032;)-nitrato-\kO-(\m2-1,4-bis((1H-imidazol-1-yl)methyl)benzene-\k2N:N&#x2032;)cadmium(II)],
 C14H14N6O6Cd
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1181
_journal_page_last               1182
_journal_paper_doi               10.1515/ncrs-2019-0311
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C14 H14 Cd N6 O6'
_chemical_formula_sum            'C14 H14 Cd N6 O6'
_chemical_formula_weight         474.71
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 105.3980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2983(5)
_cell_length_b                   9.2539(4)
_cell_length_c                   17.0604(7)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.92
_cell_measurement_theta_min      4.16
_cell_volume                     1719.69(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      192.98
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13166
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.920
_diffrn_reflns_theta_min         4.770
_exptl_absorpt_coefficient_mu    7.086
_exptl_absorpt_correction_T_max  0.3012
_exptl_absorpt_correction_T_min  0.1611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2989
_reflns_number_total             3109
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0311_suppl.cif
_cod_data_source_block           2
_cod_database_code               8105971
_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_max   0.459
_shelx_estimated_absorpt_t_min   0.346
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'
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_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.52764(2) 0.38396(2) 0.30756(2) 0.03019(14) Uani 1 1 d . . . . .
O1 O 0.8422(2) 0.4108(3) 0.22148(15) 0.0548(6) Uani 1 1 d . . . . .
O2 O 0.7733(2) 0.2711(3) 0.29949(16) 0.0651(7) Uani 1 1 d . . . . .
O3 O 0.66637(16) 0.4534(2) 0.24203(12) 0.0430(4) Uani 1 1 d . . . . .
O4 O 0.50244(19) 0.1582(2) 0.23162(12) 0.0381(4) Uani 1 1 d . . . . .
O5 O 0.40642(19) 0.3261(2) 0.15234(12) 0.0451(5) Uani 1 1 d . . . . .
O6 O 0.3991(2) 0.1034(2) 0.11000(15) 0.0424(6) Uani 1 1 d . . . . .
N1 N 0.6817(2) 0.0746(3) 0.49965(14) 0.0337(5) Uani 1 1 d . . . . .
N2 N 0.58974(19) 0.2501(2) 0.41944(13) 0.0345(5) Uani 1 1 d . . . . .
N3 N 0.7624(2) 0.3769(2) 0.25472(15) 0.0358(6) Uani 1 1 d . . . . .
N4 N 0.4345(2) 0.1971(2) 0.16328(13) 0.0311(4) Uani 1 1 d . . . . .
N5 N 0.3328(2) 0.4021(2) 0.31408(16) 0.0338(5) Uani 1 1 d . . . . .
N6 N 0.16172(19) 0.4862(2) 0.33563(13) 0.0339(5) Uani 1 1 d . . . . .
C1 C 1.0928(2) 0.0670(3) 0.55878(16) 0.0366(6) Uani 1 1 d . . . . .
H1 H 1.1559 0.1133 0.5990 0.044 Uiso 1 1 calc R . . . .
C2 C 0.9797(3) 0.0383(3) 0.57385(16) 0.0384(6) Uani 1 1 d . . . . .
H2 H 0.9663 0.0641 0.6247 0.046 Uiso 1 1 calc R . . . .
C3 C 0.8869(2) -0.0275(3) 0.51526(15) 0.0333(5) Uani 1 1 d . . . . .
C4 C 0.7624(2) -0.0500(3) 0.52929(16) 0.0375(6) Uani 1 1 d . . . . .
H4A H 0.7249 -0.1385 0.5007 0.045 Uiso 1 1 calc R . . . .
H4B H 0.7712 -0.0635 0.5881 0.045 Uiso 1 1 calc R . . . .
C5 C 0.6727(3) 0.1464(3) 0.43015(18) 0.0402(6) Uani 1 1 d . . . . .
H5 H 0.7201 0.1253 0.3932 0.048 Uiso 1 1 calc R . . . .
C6 C 0.5985(3) 0.1348(3) 0.5354(2) 0.0386(7) Uani 1 1 d . . . . .
H6 H 0.5829 0.1062 0.5852 0.046 Uiso 1 1 calc R . . . .
C7 C 0.5428(2) 0.2428(3) 0.48597(15) 0.0391(6) Uani 1 1 d . . . . .
H7 H 0.4808 0.3043 0.4956 0.047 Uiso 1 1 calc R . . . .
C8 C 0.2771(2) 0.5164(3) 0.33535(16) 0.0373(6) Uani 1 1 d . . . . .
H8 H 0.3147 0.6082 0.3487 0.045 Uiso 1 1 calc R . . . .
C9 C 0.2457(3) 0.2948(3) 0.29974(17) 0.0379(6) Uani 1 1 d . . . . .
H9 H 0.2581 0.1991 0.2833 0.046 Uiso 1 1 calc R . . . .
C10 C 0.1405(3) 0.3446(3) 0.31235(18) 0.0401(6) Uani 1 1 d . . . . .
H10 H 0.0663 0.2922 0.3063 0.048 Uiso 1 1 calc R . . . .
C11 C 0.0749(3) 0.5872(3) 0.3567(2) 0.0426(6) Uani 1 1 d . . . . .
H11A H 0.0012 0.5956 0.3101 0.051 Uiso 1 1 calc R . . . .
H11B H 0.1134 0.6839 0.3669 0.051 Uiso 1 1 calc R . . . .
C12 C 0.0361(2) 0.5397(3) 0.43093(17) 0.0357(6) Uani 1 1 d . . . . .
C13 C 0.1223(2) 0.4932(3) 0.50065(16) 0.0398(6) Uani 1 1 d . . . . .
H13 H 0.2066 0.4889 0.5014 0.048 Uiso 1 1 calc R . . . .
C14 C 0.0863(2) 0.4532(3) 0.56892(17) 0.0394(6) Uani 1 1 d . . . . .
H14 H 0.1458 0.4206 0.6160 0.047 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.1145 3.7303 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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
O3 Cd1 O4 88.81(7) . .
O3 Cd1 O4 69.93(7) . 2_655
O3 Cd1 O6 82.89(8) . 2_655
O4 Cd1 O4 134.876(15) . 2_655
O4 Cd1 O6 167.72(8) . 2_655
O6 Cd1 O4 49.80(6) 2_655 2_655
N2 Cd1 O3 118.87(7) . .
N2 Cd1 O4 86.81(7) . .
N2 Cd1 O4 138.30(7) . 2_655
N2 Cd1 O6 89.29(8) . 2_655
N2 Cd1 N5 95.12(8) . .
N5 Cd1 O3 145.88(8) . .
N5 Cd1 O4 96.49(8) . .
N5 Cd1 O4 82.97(7) . 2_655
N5 Cd1 O6 95.45(8) . 2_655
N3 O3 Cd1 115.75(15) . .
Cd1 O4 Cd1 162.66(9) . 2_645
N4 O4 Cd1 101.67(15) . .
N4 O4 Cd1 92.01(14) . 2_645
N4 O6 Cd1 99.33(17) . 2_645
C5 N1 C4 125.9(2) . .
C5 N1 C6 107.1(2) . .
C6 N1 C4 127.0(2) . .
C5 N2 Cd1 125.01(17) . .
C5 N2 C7 105.4(2) . .
C7 N2 Cd1 129.14(17) . .
O1 N3 O2 121.8(3) . .
O1 N3 O3 118.7(2) . .
O2 N3 O3 119.5(2) . .
O5 N4 O4 118.8(2) . .
O5 N4 O6 122.9(2) . .
O6 N4 O4 118.2(2) . .
C8 N5 Cd1 128.00(19) . .
C8 N5 C9 104.8(2) . .
C9 N5 Cd1 127.13(17) . .
C8 N6 C10 107.1(2) . .
C8 N6 C11 125.8(2) . .
C10 N6 C11 127.1(2) . .
C2 C1 H1 120.1 . .
C3 C1 H1 120.1 3_756 .
C3 C1 C2 119.8(3) 3_756 .
C1 C2 H2 119.8 . .
C3 C2 C1 120.4(2) . .
C3 C2 H2 119.8 . .
C1 C3 C4 119.7(2) 3_756 .
C2 C3 C1 119.7(2) . 3_756
C2 C3 C4 120.5(2) . .
N1 C4 C3 110.9(2) . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 108.0 . .
N1 C5 H5 124.2 . .
N2 C5 N1 111.6(2) . .
N2 C5 H5 124.2 . .
N1 C6 H6 126.8 . .
C7 C6 N1 106.5(3) . .
C7 C6 H6 126.8 . .
N2 C7 H7 125.3 . .
C6 C7 N2 109.5(2) . .
C6 C7 H7 125.3 . .
N5 C8 N6 111.6(2) . .
N5 C8 H8 124.2 . .
N6 C8 H8 124.2 . .
N5 C9 H9 124.9 . .
C10 C9 N5 110.2(2) . .
C10 C9 H9 124.9 . .
N6 C10 H10 126.9 . .
C9 C10 N6 106.3(2) . .
C9 C10 H10 126.9 . .
N6 C11 H11A 109.1 . .
N6 C11 H11B 109.1 . .
N6 C11 C12 112.4(2) . .
H11A C11 H11B 107.8 . .
C12 C11 H11A 109.1 . .
C12 C11 H11B 109.1 . .
C13 C12 C11 121.0(2) . .
C14 C12 C11 120.0(3) 3_566 .
C14 C12 C13 119.0(2) 3_566 .
C12 C13 H13 119.7 . .
C14 C13 C12 120.5(2) . .
C14 C13 H13 119.7 . .
C12 C14 H14 119.8 3_566 .
C13 C14 C12 120.4(3) . 3_566
C13 C14 H14 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.2473(17) .
Cd1 O4 2.623(2) 2_655
Cd1 O4 2.435(2) .
Cd1 O6 2.484(2) 2_655
Cd1 N2 2.227(2) .
Cd1 N5 2.240(2) .
O1 N3 1.227(3) .
O2 N3 1.227(3) .
O3 N3 1.266(3) .
O4 Cd1 2.623(2) 2_645
O4 N4 1.266(3) .
O5 N4 1.236(3) .
O6 Cd1 2.484(2) 2_645
O6 N4 1.244(3) .
N1 C4 1.473(3) .
N1 C5 1.339(4) .
N1 C6 1.368(4) .
N2 C5 1.320(3) .
N2 C7 1.376(3) .
N5 C8 1.330(3) .
N5 C9 1.373(4) .
N6 C8 1.334(3) .
N6 C10 1.372(4) .
N6 C11 1.468(3) .
C1 H1 0.9500 .
C1 C2 1.395(4) .
C1 C3 1.391(4) 3_756
C2 H2 0.9500 .
C2 C3 1.383(4) .
C3 C1 1.391(4) 3_756
C3 C4 1.502(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5 0.9500 .
C6 H6 0.9500 .
C6 C7 1.351(4) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 H9 0.9500 .
C9 C10 1.345(4) .
C10 H10 0.9500 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.510(4) .
C12 C13 1.390(4) .
C12 C14 1.385(4) 3_566
C13 H13 0.9500 .
C13 C14 1.382(4) .
C14 C12 1.385(4) 3_566
C14 H14 0.9500 .
