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_7705438
_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 O P -, C3 H6 O'
_chemical_formula_sum            'C40 H36 N O2 P3'
_chemical_formula_weight         655.61
_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   geom
_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                91.229(2)
_cell_angle_beta                 95.309(2)
_cell_angle_gamma                91.786(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5122(6)
_cell_length_b                   10.6129(7)
_cell_length_c                   17.1311(12)
_cell_measurement_reflns_used    9727
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      2.24
_cell_volume                     1720.6(2)
_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 0.999
_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  0.1178
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            68849
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.995
_diffrn_reflns_theta_min         2.286
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.7000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8300
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0325P)^2^+1.4054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5487
_reflns_number_total             8300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02973d2.cif
_cod_data_source_block           is_ps279
_cod_depositor_comments
'Adding full bibliography for 7705438--7705442.cif.'
_cod_database_code               7705438
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              6427