#------------------------------------------------------------------------------
#$Date: 2022-11-17 11:46:41 +0200 (Thu, 17 Nov 2022) $
#$Revision: 279355 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/61/8106135.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_8106135
loop_
_publ_author_name
'Xu, Zhi-Hong'
'Shen, Ye'
'Wu, Wei-Na'
_publ_section_title
;
 Crystal structure of
 dinitrato-(N′-((quinolin-8-yl)methylene)isonicotinohydrazide
 κ3-N,N′,O)copper(II), C16H12N6O7Cu
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              309
_journal_page_last               310
_journal_paper_doi               10.1515/ncrs-2017-0307
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C16 H12 Cu N6 O7'
_chemical_formula_weight         463.86
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.365(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.832(4)
_cell_length_b                   15.641(9)
_cell_length_c                   14.747(8)
_cell_measurement_reflns_used    2753
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      2.60
_cell_volume                     1771.1(17)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8831
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  0.8605
_exptl_absorpt_correction_T_min  0.7823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3121
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0338
_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)+(0.0443P)²+0.4808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                2538
_reflns_number_total             3121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0307_suppl.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        1770.9(17)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               8106135
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cu1 Cu 0.44543(4) 0.22709(2) 0.10763(2) 0.03275(13) Uani 1 1 d U . .
O2 O 0.4612(3) 0.24076(12) 0.24308(13) 0.0384(5) Uani 1 1 d . . .
O1 O 0.3401(3) 0.11245(11) 0.11246(12) 0.0415(5) Uani 1 1 d . . .
N2 N 0.4449(3) 0.18990(13) -0.01778(14) 0.0306(5) Uani 1 1 d . . .
N3 N 0.3683(3) 0.10978(13) -0.04119(15) 0.0348(5) Uani 1 1 d . . .
N6 N 0.1029(3) 0.32529(14) 0.15593(16) 0.0381(6) Uani 1 1 d . . .
N1 N 0.5622(3) 0.33908(14) 0.08920(15) 0.0343(5) Uani 1 1 d . . .
C11 C 0.3229(3) 0.07642(16) 0.03234(17) 0.0308(6) Uani 1 1 d . . .
C12 C 0.2411(3) -0.01046(16) 0.01917(18) 0.0310(6) Uani 1 1 d . . .
C10 C 0.5027(4) 0.22863(16) -0.08284(18) 0.0331(6) Uani 1 1 d . . .
H10A H 0.4855 0.2027 -0.1407 0.040 Uiso 1 1 calc R . .
C9 C 0.6213(3) 0.36275(16) 0.01047(18) 0.0323(6) Uani 1 1 d . . .
N4 N 0.0729(3) -0.16474(14) -0.00831(16) 0.0394(6) Uani 1 1 d . . .
H4A H 0.0161 -0.2120 -0.0173 0.047 Uiso 1 1 calc R . .
C8 C 0.5936(4) 0.31061(17) -0.07152(18) 0.0323(6) Uani 1 1 d . . .
C15 C 0.1104(4) -0.13215(18) 0.0767(2) 0.0419(7) Uani 1 1 d . . .
H15A H 0.0797 -0.1619 0.1257 0.050 Uiso 1 1 calc R . .
O5 O 0.1556(3) 0.29468(13) 0.08581(13) 0.0443(5) Uani 1 1 d U . .
O3 O 0.6932(3) 0.16298(15) 0.24626(15) 0.0590(6) Uani 1 1 d . . .
N5 N 0.5956(3) 0.19978(14) 0.28940(16) 0.0379(6) Uani 1 1 d . . .
C7 C 0.6589(4) 0.33846(18) -0.1474(2) 0.0422(7) Uani 1 1 d . . .
H7A H 0.6407 0.3047 -0.2004 0.051 Uiso 1 1 calc R . .
C6 C 0.7508(4) 0.4150(2) -0.1477(2) 0.0510(8) Uani 1 1 d . . .
H6A H 0.7946 0.4308 -0.1995 0.061 Uiso 1 1 calc R . .
C13 C 0.2069(4) -0.04887(18) -0.06820(19) 0.0409(7) Uani 1 1 d . . .
H13A H 0.2419 -0.0224 -0.1180 0.049 Uiso 1 1 calc R . .
O4 O 0.6172(3) 0.20022(14) 0.37422(14) 0.0560(6) Uani 1 1 d . . .
C3 C 0.7338(4) 0.49651(19) 0.0861(2) 0.0506(8) Uani 1 1 d . . .
H3B H 0.7922 0.5483 0.0859 0.061 Uiso 1 1 calc R . .
C4 C 0.7116(4) 0.44219(17) 0.0084(2) 0.0397(7) Uani 1 1 d . . .
C5 C 0.7755(4) 0.46603(19) -0.0718(2) 0.0507(8) Uani 1 1 d . . .
H5A H 0.8351 0.5174 -0.0722 0.061 Uiso 1 1 calc R . .
C16 C 0.1945(4) -0.05431(17) 0.09239(18) 0.0372(7) Uani 1 1 d . . .
H16A H 0.2198 -0.0315 0.1517 0.045 Uiso 1 1 calc R . .
C2 C 0.6696(5) 0.4728(2) 0.1608(2) 0.0570(9) Uani 1 1 d . . .
H2A H 0.6802 0.5087 0.2119 0.068 Uiso 1 1 calc R . .
C14 C 0.1211(4) -0.12598(18) -0.0801(2) 0.0437(7) Uani 1 1 d . . .
H14A H 0.0964 -0.1513 -0.1383 0.052 Uiso 1 1 calc R . .
O6 O 0.1927(3) 0.37797(15) 0.20608(15) 0.0628(7) Uani 1 1 d . . .
O7 O -0.0382(3) 0.29989(16) 0.17268(18) 0.0672(7) Uani 1 1 d . . .
C1 C 0.5869(4) 0.39371(19) 0.1602(2) 0.0501(8) Uani 1 1 d . . .
H1A H 0.5462 0.3779 0.2129 0.060 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 0.0033 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'
Cu Cu 0.3201 1.2651 '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
N2 Cu1 O1 80.79(8) . .
N2 Cu1 O2 168.24(8) . .
O1 Cu1 O2 90.29(8) . .
N2 Cu1 N1 92.74(9) . .
O1 Cu1 N1 173.24(8) . .
O2 Cu1 N1 95.84(8) . .
N2 Cu1 O5 100.09(8) . .
O1 Cu1 O5 90.79(8) . .
O2 Cu1 O5 87.61(7) . .
N1 Cu1 O5 92.29(9) . .
N5 O2 Cu1 110.93(15) . .
C11 O1 Cu1 109.35(16) . .
C10 N2 N3 115.6(2) . .
C10 N2 Cu1 129.33(19) . .
N3 N2 Cu1 115.04(15) . .
C11 N3 N2 108.9(2) . .
O6 N6 O7 121.3(3) . .
O6 N6 O5 119.9(3) . .
O7 N6 O5 118.8(2) . .
C1 N1 C9 117.8(2) . .
C1 N1 Cu1 116.69(19) . .
C9 N1 Cu1 125.51(17) . .
O1 C11 N3 125.8(2) . .
O1 C11 C12 118.6(2) . .
N3 C11 C12 115.6(2) . .
C16 C12 C13 118.2(2) . .
C16 C12 C11 121.2(2) . .
C13 C12 C11 120.6(2) . .
N2 C10 C8 124.2(2) . .
N2 C10 H10A 117.9 . .
C8 C10 H10A 117.9 . .
N1 C9 C4 119.9(2) . .
N1 C9 C8 122.3(2) . .
C4 C9 C8 117.9(2) . .
C15 N4 C14 121.8(2) . .
C15 N4 H4A 119.1 . .
C14 N4 H4A 119.1 . .
C7 C8 C9 118.7(2) . .
C7 C8 C10 115.6(2) . .
C9 C8 C10 125.7(2) . .
N4 C15 C16 120.3(3) . .
N4 C15 H15A 119.8 . .
C16 C15 H15A 119.8 . .
N6 O5 Cu1 119.36(16) . .
O4 N5 O3 123.6(3) . .
O4 N5 O2 117.8(2) . .
O3 N5 O2 118.6(2) . .
C8 C7 C6 122.9(3) . .
C8 C7 H7A 118.6 . .
C6 C7 H7A 118.6 . .
C5 C6 C7 119.4(3) . .
C5 C6 H6A 120.3 . .
C7 C6 H6A 120.3 . .
C14 C13 C12 119.6(3) . .
C14 C13 H13A 120.2 . .
C12 C13 H13A 120.2 . .
C2 C3 C4 119.5(3) . .
C2 C3 H3B 120.3 . .
C4 C3 H3B 120.3 . .
C3 C4 C5 120.7(3) . .
C3 C4 C9 119.2(3) . .
C5 C4 C9 120.1(3) . .
C6 C5 C4 121.0(3) . .
C6 C5 H5A 119.5 . .
C4 C5 H5A 119.5 . .
C15 C16 C12 119.7(3) . .
C15 C16 H16A 120.2 . .
C12 C16 H16A 120.2 . .
C3 C2 C1 119.0(3) . .
C3 C2 H2A 120.5 . .
C1 C2 H2A 120.5 . .
N4 C14 C13 120.3(3) . .
N4 C14 H14A 119.9 . .
C13 C14 H14A 119.9 . .
N1 C1 C2 124.6(3) . .
N1 C1 H1A 117.7 . .
C2 C1 H1A 117.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.938(2) .
Cu1 O1 1.981(2) .
Cu1 O2 1.988(2) .
Cu1 N1 2.019(2) .
Cu1 O5 2.467(2) .
O2 N5 1.304(3) .
O1 C11 1.292(3) .
N2 C10 1.290(3) .
N2 N3 1.403(3) .
N3 C11 1.314(3) .
N6 O6 1.231(3) .
N6 O7 1.244(3) .
N6 O5 1.280(3) .
N1 C1 1.335(4) .
N1 C9 1.383(3) .
C11 C12 1.498(4) .
C12 C16 1.387(4) .
C12 C13 1.399(4) .
C10 C8 1.460(4) .
C10 H10A 0.9300 .
C9 C4 1.433(4) .
C9 C8 1.439(4) .
N4 C15 1.331(4) .
N4 C14 1.337(4) .
N4 H4A 0.8600 .
C8 C7 1.390(4) .
C15 C16 1.382(4) .
C15 H15A 0.9300 .
O3 N5 1.230(3) .
N5 O4 1.229(3) .
C7 C6 1.397(4) .
C7 H7A 0.9300 .
C6 C5 1.358(4) .
C6 H6A 0.9300 .
C13 C14 1.375(4) .
C13 H13A 0.9300 .
C3 C2 1.349(5) .
C3 C4 1.409(4) .
C3 H3B 0.9300 .
C4 C5 1.422(4) .
C5 H5A 0.9300 .
C16 H16A 0.9300 .
C2 C1 1.396(4) .
C2 H2A 0.9300 .
C14 H14A 0.9300 .
C1 H1A 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4A O5 0.86 1.99 2.799(3) 156.0 3
