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#$Date: 2022-09-26 11:16:59 +0300 (Mon, 26 Sep 2022) $
#$Revision: 278165 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/58/8105860.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_8105860
loop_
_publ_author_name
'Wang, Bo'
'Zhou, Yu'
'Wang, Yu'
'Chen, Gao-Hui'
'Lian, Qi-Xin'
'Wang, Hai-Dong'
_publ_section_title
;
 Crystal structure of poly[(μ2-1,3-bis(imidazol-1-ylmethyl)benzene-κ2
 N:N′)(nitrato-κ1 O)cadmium(II)] --- water (2/1), C28H32CdN10O7
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              817
_journal_page_last               818
_journal_paper_doi               10.1515/ncrs-2019-0126
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C28 H28 Cd N10 O6, 2(H2 O0.5)'
_chemical_formula_sum            'C28 H32 Cd N10 O7'
_chemical_formula_weight         733.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                94.069(7)
_cell_angle_beta                 104.912(7)
_cell_angle_gamma                97.695(7)
_cell_formula_units_Z            1
_cell_length_a                   8.2649(5)
_cell_length_b                   9.7841(6)
_cell_length_c                   10.0808(6)
_cell_measurement_temperature    293(2)
_cell_volume                     775.89(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12375
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.069
_exptl_absorpt_coefficient_mu    0.766
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3552
_refine_ls_number_restraints     657
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0432
_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)+(0.0735P)²+0.3098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3382
_reflns_number_total             3552
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0126_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8105860
_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   0.914
_shelx_estimated_absorpt_t_min   0.744
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
2. Restrained distances
 O2'-O3'
 2.2 with sigma of 0.02
 N7-O2'
 1.15 with sigma of 0.02
 N7-O3'
 1.15 with sigma of 0.02
 N7-O1'
 1.15 with sigma of 0.02
 O2'-O1'
 2.2 with sigma of 0.02
 O3'-O1'
 2.2 with sigma of 0.02
 O4-H4C = O4-H4D
 0.84 with sigma of 0.005
 H4D-H4C
 1.36 with sigma of 0.01
 O1'-N7 = O2-N7 = O3'-N7 = O1-N7 = O2'-N7 = O3-N7
 1.19 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04
4. Others
 Sof(O1')=Sof(O2')=Sof(O3')=1-FVAR(1)
 Sof(O1)=Sof(O2)=Sof(O3)=FVAR(1)
 Fixed Sof: O4(0.5)
5.a Riding coordinates:
 O1'(H4C,H4D)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C9(H9A,H9B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C14(H14), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11),
 C12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.000000 0.000000 0.000000 0.04795(13) Uani 1 2 d S TU P . .
O1 O -0.2772(8) 0.0498(8) 0.2279(6) 0.132(2) Uani 0.818(7) 1 d D U . A 1
O1' O -0.3226(16) 0.1908(14) 0.0151(11) 0.108(5) Uani 0.182(7) 1 d D U . A 2
H4C H -0.400643 0.182846 -0.102156 0.130 Uiso 1 1 d DR . . . .
H4D H -0.562983 0.107196 -0.196696 0.130 Uiso 1 1 d DR . . . .
O2 O -0.2504(6) 0.0745(6) 0.0318(5) 0.1002(15) Uani 0.818(7) 1 d D U . A 1
O2' O -0.360(4) 0.154(3) 0.211(2) 0.135(7) Uani 0.182(7) 1 d D U . A 2
O3 O -0.3672(6) 0.2199(5) 0.1317(5) 0.0897(14) Uani 0.818(7) 1 d D U . A 1
O3' O -0.241(3) 0.0196(15) 0.098(2) 0.096(4) Uani 0.182(7) 1 d D U . A 2
O4 O -0.4762(14) 0.1718(11) -0.1816(9) 0.138(3) Uani 0.5 1 d D U . . .
N1 N 0.3707(4) 0.1259(3) 0.4058(3) 0.0538(6) Uani 1 1 d . U . . .
N3 N 0.1566(4) 0.0438(3) 0.2270(3) 0.0565(6) Uani 1 1 d . U . . .
N4 N 0.0856(4) 0.2240(3) -0.0479(3) 0.0536(6) Uani 1 1 d . U . . .
N6 N 0.0511(4) 0.4201(3) -0.1366(3) 0.0507(6) Uani 1 1 d . U . . .
N7 N -0.2960(5) 0.1220(4) 0.1235(4) 0.0850(11) Uani 1 1 d D U . . .
C1 C -0.0108(5) 0.3821(3) -0.4344(3) 0.0567(8) Uani 1 1 d . U . . .
H1 H -0.017826 0.301944 -0.390476 0.068 Uiso 1 1 calc R . . . .
C14 C -0.0254(4) 0.2989(3) -0.1127(3) 0.0532(7) Uani 1 1 d . U . . .
H14 H -0.142154 0.270627 -0.138585 0.064 Uiso 1 1 calc R . . . .
C2 C 0.1108(5) 0.0191(3) 0.3445(4) 0.0562(7) Uani 1 1 d . U . . .
H2 H 0.005654 -0.026257 0.347579 0.067 Uiso 1 1 calc R . . . .
C3 C -0.0005(5) 0.6264(3) -0.4312(3) 0.0557(7) Uani 1 1 d . U . . .
H3 H -0.000513 0.712281 -0.385265 0.067 Uiso 1 1 calc R . . . .
C4 C -0.0311(5) 0.5209(4) -0.2192(3) 0.0614(8) Uani 1 1 d . U . . .
H4A H 0.017762 0.613801 -0.174699 0.074 Uiso 1 1 calc R . . . .
H4B H -0.150796 0.506956 -0.223130 0.074 Uiso 1 1 calc R . . . .
C5 C 0.2387(5) 0.3023(4) -0.0314(4) 0.0652(9) Uani 1 1 d . U . . .
H5 H 0.342062 0.276167 0.011061 0.078 Uiso 1 1 calc R . . . .
C6 C 0.2208(5) 0.4237(4) -0.0852(4) 0.0653(9) Uani 1 1 d . U . . .
H6 H 0.306675 0.494913 -0.086801 0.078 Uiso 1 1 calc R . . . .
C7 C 0.3155(5) 0.1074(4) 0.2699(4) 0.0619(8) Uani 1 1 d . U . . .
H7 H 0.380678 0.135750 0.211182 0.074 Uiso 1 1 calc R . . . .
C8 C 0.2395(5) 0.0697(4) 0.4549(3) 0.0597(8) Uani 1 1 d . U . . .
H8 H 0.239989 0.067265 0.547091 0.072 Uiso 1 1 calc R . . . .
C9 C 0.5332(5) 0.2088(4) 0.4847(4) 0.0649(9) Uani 1 1 d . U . . .
H9A H 0.620592 0.193329 0.439533 0.078 Uiso 1 1 calc R . . . .
H9B H 0.565688 0.179883 0.576666 0.078 Uiso 1 1 calc R . . . .
C10 C 0.5186(4) 0.3608(3) 0.4949(4) 0.0540(7) Uani 1 1 d . U . . .
C11 C 0.4718(5) 0.4228(4) 0.6033(4) 0.0635(8) Uani 1 1 d . U . . .
H11 H 0.453137 0.371399 0.673567 0.076 Uiso 1 1 calc R . . . .
C12 C 0.5476(5) 0.4380(4) 0.3921(4) 0.0630(8) Uani 1 1 d . U . . .
H12 H 0.580364 0.396922 0.319125 0.076 Uiso 1 1 calc R . . . .
C13 C -0.0119(4) 0.5087(3) -0.3641(3) 0.0480(6) Uani 1 1 d . U . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Cd1 O2 180.0 2 .
O2 Cd1 O3' 159.2(4) . 2
O2 Cd1 O3' 20.8(4) 2 2
N3 Cd1 O2 83.08(14) . 2
N3 Cd1 O2 96.92(14) . .
N3 Cd1 O2 96.92(14) 2 2
N3 Cd1 O2 83.08(14) 2 .
N3 Cd1 O3' 83.7(5) 2 2
N3 Cd1 O3' 96.3(5) 2 .
N3 Cd1 O3' 96.3(5) . 2
N3 Cd1 O3' 83.7(5) . .
N3 Cd1 N3 180.0 . 2
N3 Cd1 N4 87.15(10) 2 .
N3 Cd1 N4 87.15(10) . 2
N3 Cd1 N4 92.85(10) . .
N3 Cd1 N4 92.85(10) 2 2
N4 Cd1 O2 91.83(17) . 2
N4 Cd1 O2 88.18(17) 2 2
N4 Cd1 O2 91.82(17) 2 .
N4 Cd1 O2 88.18(17) . .
N4 Cd1 O3' 75.2(4) 2 .
N4 Cd1 O3' 104.8(4) . .
N4 Cd1 O3' 104.8(4) 2 2
N4 Cd1 O3' 75.2(4) . 2
N4 Cd1 N4 180.0 2 .
N7 O1' H4C 143.0 . .
N7 O2 Cd1 137.3(4) . .
N7 O3' Cd1 128.1(14) . .
H4C O4 H4D 119.1 . .
C7 N1 C8 106.6(3) . .
C7 N1 C9 125.0(3) . .
C8 N1 C9 127.9(3) . .
C2 N3 Cd1 130.0(2) . .
C7 N3 Cd1 125.0(2) . .
C7 N3 C2 104.9(3) . .
C14 N4 Cd1 121.3(2) . .
C14 N4 C5 104.9(3) . .
C5 N4 Cd1 133.6(2) . .
C14 N6 C4 126.0(3) . .
C14 N6 C6 107.2(3) . .
C6 N6 C4 126.3(3) . .
O2 N7 O1 113.9(5) . .
O2 N7 O3 130.4(6) . .
O2' N7 O1' 116.9(12) . .
O2' N7 O3' 131.8(15) . .
O3 N7 O1 115.4(5) . .
O3' N7 O1' 109.2(11) . .
C1 C13 C4 122.1(3) . .
C3 C13 C1 118.6(3) . .
C3 C13 C4 119.3(3) . .
C13 C1 H1 119.6 . .
C3 C1 C13 120.7(3) 2_564 .
C3 C1 H1 119.6 2_564 .
N4 C14 N6 111.5(3) . .
N4 C14 H14 124.2 . .
N6 C14 H14 124.2 . .
N3 C2 H2 125.1 . .
C8 C2 N3 109.8(3) . .
C8 C2 H2 125.1 . .
C13 C3 H3 119.7 . .
C1 C3 C13 120.7(3) 2_564 .
C1 C3 H3 119.7 2_564 .
N6 C4 C13 112.2(3) . .
N6 C4 H4A 109.2 . .
N6 C4 H4B 109.2 . .
C13 C4 H4A 109.2 . .
C13 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
N4 C5 H5 124.7 . .
C6 C5 N4 110.7(3) . .
C6 C5 H5 124.7 . .
N6 C6 H6 127.2 . .
C5 C6 N6 105.7(3) . .
C5 C6 H6 127.2 . .
N1 C7 N3 112.1(3) . .
N1 C7 H7 124.0 . .
N3 C7 H7 124.0 . .
N1 C8 H8 126.7 . .
C2 C8 N1 106.6(3) . .
C2 C8 H8 126.7 . .
N1 C9 H9A 109.6 . .
N1 C9 H9B 109.6 . .
N1 C9 C10 110.4(3) . .
H9A C9 H9B 108.1 . .
C10 C9 H9A 109.6 . .
C10 C9 H9B 109.6 . .
C11 C10 C9 121.1(4) . .
C12 C10 C9 119.4(3) . .
C12 C10 C11 119.5(3) . .
C10 C11 H11 119.9 . .
C10 C11 C12 120.2(4) . 2_666
C12 C11 H11 119.9 2_666 .
C10 C12 C11 120.3(3) . 2_666
C10 C12 H12 119.9 . .
C11 C12 H12 119.9 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.372(4) 2
Cd1 O2 2.372(4) .
Cd1 O3' 2.458(19) 2
Cd1 O3' 2.458(19) .
Cd1 N3 2.298(3) .
Cd1 N3 2.298(3) 2
Cd1 N4 2.334(3) .
Cd1 N4 2.334(3) 2
O1 N7 1.297(6) .
O1' H4C 1.1836 .
O1' N7 1.309(7) .
O2 N7 1.173(5) .
O2' N7 1.188(8) .
O3 N7 1.198(5) .
O3' N7 1.195(8) .
O4 H4C 0.8694 .
O4 H4D 0.8634 .
N1 C7 1.318(5) .
N1 C8 1.371(5) .
N1 C9 1.470(5) .
N3 C2 1.362(4) .
N3 C7 1.323(5) .
N4 C14 1.321(4) .
N4 C5 1.352(5) .
N6 C14 1.335(4) .
N6 C4 1.460(4) .
N6 C6 1.359(5) .
C13 C1 1.385(4) .
C13 C3 1.380(4) .
C13 C4 1.508(4) .
C1 H1 0.9300 .
C1 C3 1.380(5) 2_564
C14 H14 0.9300 .
C2 H2 0.9300 .
C2 C8 1.337(5) .
C3 H3 0.9300 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5 0.9300 .
C5 C6 1.350(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.507(4) .
C10 C11 1.377(5) .
C10 C12 1.376(6) .
C11 H11 0.9300 .
C11 C12 1.392(5) 2_666
C12 H12 0.9300 .
