Pseudohalide HCN aggregate ions: [N<sub>3</sub>(HCN)<sub>3</sub>]<sup>-</sup>, [OCN(HCN)<sub>3</sub>]<sup>-</sup>, [SCN(HCN)<sub>2</sub>]<sup>-</sup> and [P(CN·HCN)<sub>2</sub>]<sup>-</sup> .
Harloff, Jörg; Schulz, Axel; Stoer, Philip; Villinger, Alexander; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13345–13351; doi:10.1039/d0dt02973d

data_7705440
_publ_section_title
;
 Pseudohalide HCN aggregate ions:
 [N<sub>3</sub>(HCN)<sub>3</sub>]<sup>-</sup>,
 [OCN(HCN)<sub>3</sub>]<sup>-</sup>, [SCN(HCN)<sub>2</sub>]<sup>-</sup>
 and [P(CN&#x00B7;HCN)<sub>2</sub>]<sup>-</sup>&#x2009;.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13345
_journal_page_last               13351
_journal_paper_doi               10.1039/d0dt02973d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C36 H30 N P2 +, C N S -, 2(C H N)'
_chemical_formula_sum            'C39 H32 N4 P2 S'
_chemical_formula_weight         650.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-20 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0732(3)
_cell_length_b                   19.1434(6)
_cell_length_c                   9.8622(3)
_cell_measurement_reflns_used    9242
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      32.63
_cell_measurement_theta_min      2.25
_cell_volume                     1712.31(9)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            48620
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.495
_diffrn_reflns_theta_min         2.246
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.7125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         12377
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0392P)^2^+0.2076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0834
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                10431
_reflns_number_total             12377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02973d2.cif
_cod_data_source_block           av_ps290b
_cod_depositor_comments
'Adding full bibliography for 7705438--7705442.cif.'
_cod_original_cell_volume        1712.32(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7705440
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.947
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              95658