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#$Date: 2021-12-07 05:40:26 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271195 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061032.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_7061032
loop_
_publ_author_name
'Gurskiy, Stanislav I.'
'Maklakov, Sergey S.'
'Dmitrieva, Natalia E.'
'Tafeenko, Viktor A.'
_publ_section_title
;
 Effects of transition metal cations and temperature on the luminescence
 of a 3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1H-pyrrole-2-olate
 anion
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21684
_journal_page_last               21691
_journal_paper_doi               10.1039/D1NJ01225H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C16 H10 N8 O8 Zn'
_chemical_formula_sum            'C16 H10 N8 O8 Zn'
_chemical_formula_weight         507.69
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-25 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.829(6)
_cell_angle_beta                 110.004(6)
_cell_angle_gamma                93.622(6)
_cell_formula_units_Z            1
_cell_length_a                   7.0540(6)
_cell_length_b                   7.9485(6)
_cell_length_c                   9.4149(7)
_cell_measurement_reflns_used    4207
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      34.12
_cell_measurement_theta_min      2.11
_cell_volume                     494.68(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295
_diffrn_detector                 Pilatus100K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.1142
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8519
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.234
_diffrn_reflns_theta_max         36.782
_diffrn_reflns_theta_min         2.569
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.8925
_exptl_absorpt_correction_T_min  0.7173
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-AREA'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1236P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1766
_reflns_number_total             4473
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01225h2.cif
_cod_data_source_block           znan
_cod_depositor_comments
'Adding full bibliography for 7061031--7061032.cif.'
_cod_database_code               7061032
_shelx_shelxl_version_number     2014/7
_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.
;
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
Zn1 Zn 0.5000 0.0000 0.0000 0.0441(3) Uani 1 2 d S . P . .
O1 O 1.2102(7) 0.9164(5) 0.3070(5) 0.0572(9) Uani 1 1 d . . . . .
O2 O 0.7893(6) 0.4746(5) 0.0464(4) 0.0595(10) Uani 1 1 d . . . . .
O3 O 0.6739(6) -0.1245(5) -0.1158(4) 0.0496(8) Uani 1 1 d . . . . .
O4 O 0.5070(7) 0.2136(5) -0.1163(5) 0.0579(10) Uani 1 1 d . . . . .
N1 N 0.9770(7) 0.7201(6) 0.1457(5) 0.0514(10) Uani 1 1 d . . . . .
H1 H 0.9232 0.7850 0.0727 0.062 Uiso 1 1 calc R U . . .
N2 N 1.4471(8) 0.6477(7) 0.6368(6) 0.0603(12) Uani 1 1 d . . . . .
N3 N 1.2573(9) 0.2232(7) 0.5899(6) 0.0660(14) Uani 1 1 d . . . . .
N4 N 0.7766(7) 0.1020(6) 0.1604(5) 0.0537(10) Uani 1 1 d . . . . .
C2 C 1.1342(8) 0.7738(6) 0.2800(6) 0.0455(10) Uani 1 1 d . . . . .
C3 C 1.1827(7) 0.6247(6) 0.3707(6) 0.0447(9) Uani 1 1 d . . . . .
C4 C 1.0583(7) 0.4866(6) 0.2942(5) 0.0422(9) Uani 1 1 d . . . . .
C5 C 0.9202(8) 0.5536(6) 0.1451(6) 0.0456(10) Uani 1 1 d . . . . .
C6 C 1.3293(7) 0.6348(6) 0.5177(6) 0.0459(10) Uani 1 1 d . . . . .
C7 C 1.0400(7) 0.3199(6) 0.3302(5) 0.0442(9) Uani 1 1 d . . . . .
C8 C 1.1602(8) 0.2631(7) 0.4722(6) 0.0473(10) Uani 1 1 d . . . . .
C9 C 0.8920(7) 0.1999(6) 0.2346(5) 0.0443(9) Uani 1 1 d . . . . .
H3 H 0.701(13) -0.070(10) -0.161(9) 0.07(3) Uiso 1 1 d . . . . .
H31 H 0.597(16) -0.214(13) -0.167(12) 0.11(3) Uiso 1 1 d . . . . .
H4 H 0.432(14) 0.221(11) -0.196(11) 0.09(3) Uiso 1 1 d . . . . .
H41 H 0.556(11) 0.312(10) -0.078(8) 0.06(2) Uiso 1 1 d . . . . .
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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
O4 Zn1 O4 180.0 2_655 . ?
O4 Zn1 N4 86.19(18) 2_655 2_655 ?
O4 Zn1 N4 93.81(18) . 2_655 ?
O4 Zn1 N4 93.81(18) 2_655 . ?
O4 Zn1 N4 86.19(18) . . ?
N4 Zn1 N4 180.0 2_655 . ?
O4 Zn1 O3 89.14(19) 2_655 . ?
O4 Zn1 O3 90.86(19) . . ?
N4 Zn1 O3 91.64(18) 2_655 . ?
N4 Zn1 O3 88.36(18) . . ?
O4 Zn1 O3 90.86(19) 2_655 2_655 ?
O4 Zn1 O3 89.14(19) . 2_655 ?
N4 Zn1 O3 88.36(18) 2_655 2_655 ?
N4 Zn1 O3 91.64(18) . 2_655 ?
O3 Zn1 O3 180.0 . 2_655 ?
Zn1 O3 H3 110(7) . . ?
Zn1 O3 H31 107(6) . . ?
H3 O3 H31 113(9) . . ?
Zn1 O4 H4 120(7) . . ?
Zn1 O4 H41 126(5) . . ?
H4 O4 H41 110(8) . . ?
C5 N1 C2 112.0(4) . . ?
C5 N1 H1 124.0 . . ?
C2 N1 H1 124.0 . . ?
C9 N4 Zn1 158.5(4) . . ?
O1 C2 N1 124.2(5) . . ?
O1 C2 C3 129.6(5) . . ?
N1 C2 C3 106.2(4) . . ?
C4 C3 C6 128.7(5) . . ?
C4 C3 C2 109.8(4) . . ?
C6 C3 C2 121.4(4) . . ?
C7 C4 C3 132.9(5) . . ?
C7 C4 C5 121.6(4) . . ?
C3 C4 C5 105.4(4) . . ?
O2 C5 N1 126.5(5) . . ?
O2 C5 C4 126.9(5) . . ?
N1 C5 C4 106.6(4) . . ?
N2 C6 C3 178.1(6) . . ?
C4 C7 C8 120.7(4) . . ?
C4 C7 C9 122.9(4) . . ?
C8 C7 C9 116.2(4) . . ?
N3 C8 C7 177.3(6) . . ?
N4 C9 C7 178.5(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 2.041(4) 2_655 ?
Zn1 O4 2.041(4) . ?
Zn1 N4 2.120(4) 2_655 ?
Zn1 N4 2.120(4) . ?
Zn1 O3 2.170(4) . ?
Zn1 O3 2.170(4) 2_655 ?
O1 C2 1.208(6) . ?
O2 C5 1.197(6) . ?
O3 H3 0.68(8) . ?
O3 H31 0.90(11) . ?
O4 H4 0.76(9) . ?
O4 H41 0.86(8) . ?
N1 C5 1.357(7) . ?
N1 C2 1.406(7) . ?
N1 H1 0.8600 . ?
N2 C6 1.143(7) . ?
N3 C8 1.147(7) . ?
N4 C9 1.128(6) . ?
C2 C3 1.460(7) . ?
C3 C4 1.384(7) . ?
C3 C6 1.414(7) . ?
C4 C7 1.382(7) . ?
C4 C5 1.534(7) . ?
C7 C8 1.415(7) . ?
C7 C9 1.420(6) . ?
