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#$Date: 2021-11-12 02:03:43 +0200 (Fri, 12 Nov 2021) $
#$Revision: 270610 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708799.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_7708799
loop_
_publ_author_name
'Nimax, Patrick'
'Rotthowe, Nils'
'Zoller, Florian'
'Blockhaus, Tobias'
'Wagner, Friedrich Ernst'
'Fattakhova-Rohlfing, Dina'
'Sünkel, Karlheinz'
_publ_section_title
;
 Coordination polymers of 5-substituted
 1,2,3,4-tetracyanocyclopentadienides: structural and electrochemical
 properties of complex compounds of 5-amino- and
 5-nitro-tetracyanocyclopentadienide
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02866A
_journal_year                    2021
_chemical_formula_moiety         'C9 H2 Ag N5 O3'
_chemical_formula_sum            'C9 H2 Ag N5 O3'
_chemical_formula_weight         336.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-26 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1700(3)
_cell_length_b                   10.8301(6)
_cell_length_c                   16.8422(9)
_cell_measurement_reflns_used    6302
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.3791
_cell_measurement_theta_min      3.9889
_cell_volume                     1125.42(10)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10487
_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         26.380
_diffrn_reflns_theta_min         3.517
_diffrn_source                   'rotating anode generator'
_exptl_absorpt_coefficient_mu    1.799
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1219
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0279
_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)+(0.0060P)²+2.7273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1061
_reflns_number_total             1219
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02866a1.cif
_cod_data_source_block           compd2b
_cod_database_code               7708799
_publcif_datablock.id            {811626d7-95d4-4140-a02e-d84f3fa7db47}
_shelx_shelxl_version_number     2018/3
_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   0.948
_shelx_estimated_absorpt_t_max   0.965
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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_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 0.7331(4) 0.3144(3) 0.64246(15) 0.0341(7) Uani 1 1 d . . . . .
C2 C 0.5427(5) 0.3549(3) 0.60530(16) 0.0331(7) Uani 1 1 d . . . . .
C3 C 0.4265(7) 0.250000 0.5812(2) 0.0338(9) Uani 1 2 d S T P . .
C4 C 0.4709(5) 0.4789(3) 0.59581(17) 0.0385(7) Uani 1 1 d . . . . .
C5 C 0.2322(7) 0.250000 0.5352(2) 0.0337(9) Uani 1 2 d S T P . .
N1B N 0.8944(13) 0.4091(8) 0.6713(4) 0.033(2) Uiso 0.5 1 d . . P A 1
O1B O 1.0604(8) 0.3561(6) 0.6985(3) 0.0468(12) Uani 0.5 1 d . . P A 1
O2B O 0.8695(9) 0.5156(5) 0.6659(3) 0.0591(14) Uani 0.5 1 d . . P A 1
N1A N 1.0195(10) 0.4544(7) 0.7005(3) 0.0460(14) Uani 0.5 1 d . . P A 2
C6A C 0.8997(15) 0.3793(8) 0.6752(5) 0.027(2) Uiso 0.5 1 d . . P A 2
N2 N 0.4045(5) 0.5760(3) 0.58762(17) 0.0480(7) Uani 1 1 d . . . . .
N3 N 0.0797(6) 0.250000 0.4972(2) 0.0413(9) Uani 1 2 d S T P . .
Ag1 Ag -0.20160(6) 0.250000 0.41450(2) 0.04833(14) Uani 1 2 d S T P . .
O1W O -0.1069(16) 0.250000 0.2760(3) 0.153(3) Uani 1 2 d DS T P . .
H1W H 0.031(12) 0.24(5) 0.276(9) 0.230 Uiso 0.5 1 d D U P . .
H2W H -0.11(2) 0.250000 0.2254(13) 0.230 Uiso 1 2 d DS U P . .
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'
Ag Ag -0.8971 1.1015 '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
C6A C1 C2 130.6(5) . . ?
C1 C1 C2 108.26(19) 7_565 . ?
C1 C1 N1B 132.8(3) 7_565 . ?
C2 C1 N1B 118.9(4) . . ?
C1 C2 C3 107.7(3) . . ?
C1 C2 C4 127.3(3) . . ?
C3 C2 C4 125.0(3) . . ?
C2 C3 C2 108.1(4) 7_565 . ?
C2 C3 C5 125.85(18) 7_565 . ?
C2 C3 C5 125.85(18) . . ?
N2 C4 C2 176.9(3) . . ?
N3 C5 C3 178.6(4) . . ?
O2B N1B O1B 125.8(9) . . ?
O2B N1B C1 124.0(7) . . ?
O1B N1B C1 110.1(7) . . ?
N1A C6A C1 167.4(10) . . ?
C4 N2 Ag1 166.3(3) . 5_566 ?
C5 N3 Ag1 175.6(4) . . ?
N3 Ag1 N2 116.20(8) . 3_546 ?
N3 Ag1 N2 116.20(8) . 5_566 ?
N2 Ag1 N2 112.77(15) 3_546 5_566 ?
N3 Ag1 O1W 114.7(3) . . ?
N2 Ag1 O1W 96.85(15) 3_546 . ?
N2 Ag1 O1W 96.85(15) 5_566 . ?
Ag1 O1W H1W 104(10) . . ?
Ag1 O1W H2W 166(10) . . ?
H1W O1W H2W 90(10) . . ?
Ag1 O1W H1W 104(10) . 7_565 ?
H1W O1W H1W 15(10) . 7_565 ?
H2W O1W H1W 90(10) . 7_565 ?
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
C1 C6A 1.362(9) . ?
C1 C1 1.395(7) 7_565 ?
C1 C2 1.402(4) . ?
C1 N1B 1.510(9) . ?
C2 C3 1.403(4) . ?
C2 C4 1.423(5) . ?
C3 C5 1.428(6) . ?
C4 N2 1.137(4) . ?
C5 N3 1.139(5) . ?
N1B O2B 1.168(9) . ?
N1B O1B 1.260(9) . ?
N1A C6A 1.179(11) . ?
N2 Ag1 2.263(3) 5_566 ?
N3 Ag1 2.225(4) . ?
Ag1 O1W 2.405(6) . ?
O1W H1W 0.86(2) . ?
O1W H2W 0.85(2) . ?
O1W H1W 0.86(2) 7_565 ?
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
_geom_hbond_publ_flag
O1W H1W O2BA 0.86(2) 2.7(5) 3.090(7) 110(39) 3_646 yes
