Coordination polymers of 5-substituted 1,2,3,4-tetracyanocyclopentadienides: structural and electrochemical properties of complex compounds of 5-amino- and 5-nitro-tetracyanocyclopentadienide
Nimax, Patrick; Rotthowe, Nils; Zoller, Florian; Blockhaus, Tobias; Wagner, Friedrich Ernst; Fattakhova-Rohlfing, Dina; Sünkel, Karlheinz; Dalton Transactions  (2021) –; doi:10.1039/D1DT02866A

data_7708798
_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         'C11 H5 Ag N6'
_chemical_formula_sum            'C11 H5 Ag N6'
_chemical_formula_weight         329.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_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                 92.0270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5948(2)
_cell_length_b                   16.3040(5)
_cell_length_c                   11.1075(4)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.5817
_cell_measurement_theta_min      3.3341
_cell_volume                     1193.55(7)
_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      153(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0400
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14696
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.583
_diffrn_reflns_theta_min         3.100
_diffrn_source                   'rotating anode generator'
_exptl_absorpt_coefficient_mu    1.678
_exptl_absorpt_correction_T_max  0.4935
_exptl_absorpt_correction_T_min  0.4451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0248
_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/[\s^2^(Fo^2^)+(0.0249P)^2^+0.8591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0672
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3264
_reflns_number_total             3657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02866a1.cif
_cod_data_source_block           compd1a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708798
_publcif_datablock.id            {cda4d508-1ee8-41ab-bcab-f062e7a7c409}
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              52372
_shelx_hkl_checksum              26263