#------------------------------------------------------------------------------
#$Date: 2022-03-16 11:59:21 +0200 (Wed, 16 Mar 2022) $
#$Revision: 273733 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/47/8104773.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_8104773
loop_
_publ_author_name
'Meng, Cong-Cong'
'He, Jing-Xian'
'Gou, Hao'
_publ_section_title
;
 Synthesis and crystal structure of catena-poly[aqua-bis(nitrato-κ 2
 O:O′)- (μ 2-((1 H-imidazol-1-yl)methyl)benzene-κ 2
 N,N′)-H2O-κ 2O]cadmium(II), C14H16N6O7Cd
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              583
_journal_page_last               585
_journal_paper_doi               10.1515/ncrs-2020-0619
_journal_volume                  236
_journal_year                    2021
_chemical_formula_sum            'C14 H16 Cd N6 O7'
_chemical_formula_weight         492.73
_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   mixed
_cell_angle_alpha                90
_cell_angle_beta                 93.2920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7095(3)
_cell_length_b                   17.4705(4)
_cell_length_c                   8.5763(3)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.65
_cell_volume                     1901.15(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17257
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         2.332
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4347
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.2571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3836
_reflns_number_total             4347
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0619_suppl.cif
_cod_data_source_block           a_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8104773
_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_min   0.813
_shelx_estimated_absorpt_t_max   0.870
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
C1 C 0.9029(3) 0.85918(17) 0.5993(4) 0.0453(7) Uani 1 1 d . . . . .
H1A H 0.864663 0.902448 0.638863 0.054 Uiso 1 1 calc R U . . .
H1B H 0.946804 0.837953 0.684911 0.054 Uiso 1 1 calc R U . . .
C2 C 0.8260(2) 0.79944(15) 0.5373(4) 0.0380(6) Uani 1 1 d . . . . .
C3 C 0.6887(2) 0.68823(14) 0.4117(3) 0.0361(6) Uani 1 1 d . . . . .
C4 C 0.7297(2) 0.82056(15) 0.4654(4) 0.0435(7) Uani 1 1 d . . . . .
H4 H 0.710885 0.871952 0.458652 0.052 Uiso 1 1 calc R U . . .
C5 C 0.7850(2) 0.66764(14) 0.4814(4) 0.0429(7) Uani 1 1 d . . . . .
H5 H 0.804352 0.616325 0.486235 0.051 Uiso 1 1 calc R U . . .
C6 C 0.85326(19) 0.72311(16) 0.5444(4) 0.0447(7) Uani 1 1 d . . . . .
H6 H 0.917875 0.708625 0.591684 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6619(2) 0.76522(15) 0.4040(4) 0.0429(6) Uani 1 1 d . . . . .
H7 H 0.597279 0.779698 0.356769 0.051 Uiso 1 1 calc R U . . .
C8 C 0.6107(3) 0.62868(14) 0.3551(4) 0.0416(7) Uani 1 1 d . . . . .
H8A H 0.566469 0.648854 0.268751 0.050 Uiso 1 1 calc R U . . .
H8B H 0.647602 0.584172 0.318381 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4474(2) 0.63175(13) 0.5052(4) 0.0344(6) Uani 1 1 d . . . . .
H9 H 0.408295 0.662706 0.435260 0.041 Uiso 1 1 calc R U . . .
C10 C 0.57615(18) 0.56456(13) 0.6113(3) 0.0348(5) Uani 1 1 d . . . . .
H10 H 0.640917 0.540456 0.629791 0.042 Uiso 1 1 calc R U . . .
C11 C 0.49548(19) 0.56439(13) 0.7059(3) 0.0334(5) Uani 1 1 d . . . . .
H11 H 0.494907 0.539529 0.801777 0.040 Uiso 1 1 calc R U . . .
C12 C 1.02184(19) 0.93879(14) 0.2643(4) 0.0394(6) Uani 1 1 d . . . . .
H12 H 1.024478 0.969607 0.176239 0.047 Uiso 1 1 calc R U . . .
C13 C 0.9418(2) 0.93711(15) 0.3623(4) 0.0429(6) Uani 1 1 d . . . . .
H13 H 0.880219 0.965937 0.354111 0.052 Uiso 1 1 calc R U . . .
C14 C 1.0629(2) 0.85634(16) 0.4435(4) 0.0377(6) Uani 1 1 d . . . . .
H14 H 1.098792 0.819168 0.503194 0.045 Uiso 1 1 calc R U . . .
Cd1 Cd 0.25711(2) 0.62897(2) 0.72705(2) 0.02835(10) Uani 1 1 d . . . . .
N1 N 0.41389(16) 0.60684(12) 0.6385(3) 0.0321(4) Uani 1 1 d . . . . .
N2 N 0.54515(16) 0.60664(12) 0.4835(3) 0.0321(4) Uani 1 1 d . . . . .
N3 N 0.96953(18) 0.88494(13) 0.4746(3) 0.0364(5) Uani 1 1 d . . . . .
N4 N 1.09821(17) 0.88791(13) 0.3157(3) 0.0355(5) Uani 1 1 d . . . . .
N5 N 0.3246(2) 0.57681(15) 1.0379(3) 0.0462(6) Uani 1 1 d . . . . .
N6 N 0.16370(18) 0.59363(14) 0.4187(3) 0.0400(5) Uani 1 1 d . . . . .
O1 O 0.32005(17) 0.64621(12) 0.9937(3) 0.0421(5) Uani 1 1 d . . . . .
O2 O 0.30656(17) 0.52576(11) 0.9374(3) 0.0518(5) Uani 1 1 d . . . . .
O3 O 0.3462(3) 0.56272(18) 1.1748(3) 0.1005(12) Uani 1 1 d . . . . .
O4 O 0.18826(16) 0.66020(10) 0.4704(2) 0.0397(4) Uani 1 1 d . . . . .
O5 O 0.18496(17) 0.53760(11) 0.5036(3) 0.0452(5) Uani 1 1 d . . . . .
O6 O 0.1208(2) 0.58865(16) 0.2886(3) 0.0815(9) Uani 1 1 d . . . . .
O7 O 0.27372(17) 0.75953(12) 0.7364(2) 0.0565(6) Uani 1 1 d D . . . .
H7A H 0.231101 0.783424 0.812925 0.12(2) Uiso 1 1 d DR . . . .
H7B H 0.293433 0.789077 0.645234 0.072(12) Uiso 1 1 d DR . . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cd1 N4 162.27(9) . 4_476
N1 Cd1 O7 95.92(8) . .
N4 Cd1 O7 101.79(8) 4_476 .
N1 Cd1 O4 90.75(8) . .
N4 Cd1 O4 93.09(8) 4_476 .
O7 Cd1 O4 80.37(7) . .
N1 Cd1 O1 95.27(8) . .
N4 Cd1 O1 87.15(8) 4_476 .
O7 Cd1 O1 79.43(7) . .
O4 Cd1 O1 159.41(8) . .
N1 Cd1 O2 86.00(7) . .
N4 Cd1 O2 81.87(8) 4_476 .
O7 Cd1 O2 130.35(7) . .
O4 Cd1 O2 149.28(7) . .
O1 Cd1 O2 51.09(7) . .
N1 Cd1 O5 85.79(7) . .
N4 Cd1 O5 83.24(8) 4_476 .
O7 Cd1 O5 131.29(7) . .
O4 Cd1 O5 50.93(6) . .
O1 Cd1 O5 149.09(7) . .
O2 Cd1 O5 98.35(7) . .
N6 O4 Cd1 100.45(16) . .
N5 O1 Cd1 99.88(17) . .
C9 N2 C10 107.0(2) . .
C9 N2 C8 126.0(2) . .
C10 N2 C8 126.5(2) . .
Cd1 O7 H7A 113.5 . .
Cd1 O7 H7B 121.5 . .
H7A O7 H7B 119.4 . .
C14 N3 C13 107.9(2) . .
C14 N3 C1 126.1(3) . .
C13 N3 C1 125.7(3) . .
N6 O5 Cd1 90.22(15) . .
C9 N1 C11 105.7(2) . .
C9 N1 Cd1 125.74(18) . .
C11 N1 Cd1 128.58(19) . .
N5 O2 Cd1 90.63(15) . .
C14 N4 C12 105.6(2) . .
C14 N4 Cd1 125.80(19) . 4_675
C12 N4 Cd1 128.18(19) . 4_675
C11 C10 N2 107.0(2) . .
C11 C10 H10 126.5 . .
N2 C10 H10 126.5 . .
O6 N6 O5 123.6(3) . .
O6 N6 O4 118.1(3) . .
O5 N6 O4 118.3(2) . .
N1 C9 N2 111.1(2) . .
N1 C9 H9 124.4 . .
N2 C9 H9 124.4 . .
N4 C14 N3 111.0(3) . .
N4 C14 H14 124.5 . .
N3 C14 H14 124.5 . .
C12 C13 N3 106.3(2) . .
C12 C13 H13 126.9 . .
N3 C13 H13 126.9 . .
O3 N5 O2 122.9(3) . .
O3 N5 O1 119.0(3) . .
O2 N5 O1 118.1(2) . .
N3 C1 C2 110.1(3) . .
N3 C1 H1A 109.6 . .
C2 C1 H1A 109.6 . .
N3 C1 H1B 109.6 . .
C2 C1 H1B 109.6 . .
H1A C1 H1B 108.2 . .
C10 C11 N1 109.1(2) . .
C10 C11 H11 125.4 . .
N1 C11 H11 125.4 . .
N2 C8 C3 109.4(3) . .
N2 C8 H8A 109.8 . .
C3 C8 H8A 109.8 . .
N2 C8 H8B 109.8 . .
C3 C8 H8B 109.8 . .
H8A C8 H8B 108.2 . .
C6 C2 C4 119.3(3) . .
C6 C2 C1 119.9(3) . .
C4 C2 C1 120.7(3) . .
C5 C3 C7 118.9(2) . .
C5 C3 C8 120.9(2) . .
C7 C3 C8 120.1(2) . .
C13 C12 N4 109.2(3) . .
C13 C12 H12 125.4 . .
N4 C12 H12 125.4 . .
C7 C4 C2 119.9(3) . .
C7 C4 H4 120.0 . .
C2 C4 H4 120.0 . .
C3 C5 C6 120.4(2) . .
C3 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C2 C6 C5 120.5(2) . .
C2 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C4 C7 C3 121.0(3) . .
C4 C7 H7 119.5 . .
C3 C7 H7 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.207(2) .
Cd1 N4 2.218(2) 4_476
Cd1 O7 2.292(2) .
Cd1 O4 2.3848(19) .
Cd1 O1 2.398(2) .
Cd1 O2 2.602(2) .
Cd1 O5 2.619(2) .
O4 N6 1.277(3) .
O1 N5 1.271(3) .
N2 C9 1.341(3) .
N2 C10 1.359(3) .
N2 C8 1.470(4) .
O7 H7A 0.9693 .
O7 H7B 0.9813 .
N3 C14 1.329(4) .
N3 C13 1.358(4) .
N3 C1 1.473(4) .
O5 N6 1.241(3) .
N1 C9 1.316(4) .
N1 C11 1.375(3) .
O2 N5 1.252(3) .
N4 C14 1.327(4) .
N4 C12 1.370(3) .
C10 C11 1.344(4) .
C10 H10 0.9300 .
N6 O6 1.216(3) .
C9 H9 0.9300 .
C14 H14 0.9300 .
C13 C12 1.356(4) .
C13 H13 0.9300 .
N5 O3 1.216(4) .
C1 C2 1.506(4) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C11 H11 0.9300 .
C8 C3 1.498(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C2 C6 1.378(4) .
C2 C4 1.389(4) .
C3 C5 1.379(4) .
C3 C7 1.388(3) .
C12 H12 0.9300 .
C4 C7 1.379(4) .
C4 H4 0.9300 .
C5 C6 1.389(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 H7 0.9300 .
