First steps towards a stable neon compound: observation and bonding analysis of [B<sub>12</sub>(CN)<sub>11</sub>Ne]<sup/>.
Mayer, Martin; Rohdenburg, Markus; van Lessen, Valentin; Nierstenhöfer, Marc C; Aprà, Edoardo; Grabowsky, Simon; Asmis, Knut R.; Jenne, Carsten; Warneke, Jonas; Chemical communications (Cambridge, England) 56 (2020) 4591–4594; doi:10.1039/d0cc01423k

data_7126185
_publ_section_title
;
 First steps towards a stable neon compound: observation and bonding
 analysis of [B<sub>12</sub>(CN)<sub>11</sub>Ne]<sup/>.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4591
_journal_page_last               4594
_journal_paper_doi               10.1039/d0cc01423k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '2(C24 H20 P), B12 C11.56 I0.44 N11.56'
_chemical_formula_sum            'C59.56 H40 B12 I0.44 N11.57 P2'
_chemical_formula_weight         1164.58
_chemical_name_systematic
Bis-(tetraphenylphosphonium)-dodecacyano-closo-dodecaborate
_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   geom
_audit_creation_date             2019-09-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-21 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.961(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.8599(7)
_cell_length_b                   14.7377(6)
_cell_length_c                   15.2073(7)
_cell_measurement_reflns_used    5519
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      29.2120
_cell_measurement_theta_min      2.7260
_cell_volume                     3130.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2705
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      1.00  37.00   1.00  110.00    --   15.75 -77.00 -30.00   36
  2  \w      4.00  75.00   1.00  110.00    --   15.75  57.00 -90.00   71
  3  \w    -51.00 -16.00   1.00  110.00    --   15.75 -77.00  60.00   35
  4  \w      0.00  82.00   1.00  110.00    --   15.75  57.00-180.00   82
  5  \w    -52.00 -11.00   1.00  110.00    --   15.75 -77.00 -30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0390552000
_diffrn_orient_matrix_UB_12      -0.0047604000
_diffrn_orient_matrix_UB_13      -0.0424703000
_diffrn_orient_matrix_UB_21      -0.0324590000
_diffrn_orient_matrix_UB_22      0.0055061000
_diffrn_orient_matrix_UB_23      0.0246831000
_diffrn_orient_matrix_UB_31      -0.0001256000
_diffrn_orient_matrix_UB_32      0.0475510000
_diffrn_orient_matrix_UB_33      -0.0070977000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17157
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.392
_diffrn_reflns_theta_min         2.736
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       plate
_exptl_crystal_F_000             1183
_exptl_crystal_recrystallization_method
'recryszallization from dimethyl sulfoxide'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         7379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0438P)^2^+1.1318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5974
_reflns_number_total             7379
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01423k2.cif
_cod_data_source_block           acmnp056admso
_cod_depositor_comments          'Adding full bibliography for 7126185.cif.'
_cod_database_code               7126185
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'B12 N12 P2 C48 H40'
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.898
_diffrn_oxdiff_digest_frames
;
01d2b5a33614bf81c2b44770ed8d791d31000275c2e
;
_diffrn_oxdiff_digest_hkl
;
01116d284ac8312b8c8ba9023a1eaf09f267ca
;
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(I1)
Uanis(C3) = Uanis(I3)
Uanis(C2) = Uanis(I2)
3. Others
 Sof(I1)=1-FVAR(1)
 Sof(N1)=Sof(C1)=FVAR(1)
 Sof(I3)=1-FVAR(2)
 Sof(C3)=Sof(N3)=FVAR(2)
 Sof(I2)=1-FVAR(3)
 Sof(N2)=Sof(C2)=FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C30(H30), C12(H12), C11(H11), C20(H20), C26(H26), C10(H10), C29(H29),
 C9(H9), C27(H27), C21(H21), C24(H24), C14(H14), C18(H18), C22(H22), C28(H28),
 C23(H23), C17(H17), C16(H16), C15(H15)
;
_shelx_res_checksum              88245
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.099
_oxdiff_exptl_absorpt_empirical_full_min 0.875