Solvent effects on the crystal structure of silver pentacyanocyclopentadienide: supramolecular isomerism and solvent coordination.
Nimax, P. R.; Reimann, D.; Sünkel, K; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8476–8482; doi:10.1039/c8dt01276h

data_7046606
_publ_section_title
;
 Solvent effects on the crystal structure of silver
 pentacyanocyclopentadienide: supramolecular isomerism and solvent
 coordination.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8476
_journal_page_last               8482
_journal_paper_doi               10.1039/c8dt01276h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C20 Ag2 N10 '
_chemical_formula_sum            'C20 Ag2 N10'
_chemical_formula_weight         596.04
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-24 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.726(13)
_cell_length_b                   18.821(10)
_cell_length_c                   11.243(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      21.3
_cell_measurement_theta_min      17.6
_cell_volume                     2904(4)
_computing_cell_refinement       Siemens
_computing_data_collection       Siemens
_computing_data_reduction        'XDISK (Siemens, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'SYNTEX R3'
_diffrn_measurement_method       omega-2theta-scan
_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  0.0200
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5703
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.066
_diffrn_reflns_theta_max         25.066
_diffrn_reflns_theta_min         2.110
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  0.3747
_exptl_absorpt_correction_T_min  0.3643
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_crystal_size_rad          0.5000
_refine_diff_density_max         0.514
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 1914 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+0.1472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                4689
_reflns_number_total             5128
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01276h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7046604--7046606.cif.'
_cod_original_formula_sum        'C20 Ag2 N10 '
_cod_database_code               7046606
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.341
_shelx_estimated_absorpt_t_max   0.726
_exptl_absorpt_correction_t_ave  0.3702
_shelx_res_checksum              78630
_shelx_fab_checksum              82935