Capturing neon – the first experimental structure of neon trapped within a metal-organic environment
Wood, Peter A.; Sarjeant, Amy A.; Yakovenko, Andrey A.; Ward, Suzanna C.; Groom, Colin R.; Chemical Communications (Cambridge, United Kingdom) 52 (2016) 10048–10051; doi:10.1039/c6cc04808k

data_7119155
_publ_section_title
;
 Capturing neon -- the first experimental structure of neon
 trapped within a metal-organic environment
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   65
_journal_name_full
'Chemical Communications (Cambridge, United Kingdom)'
_journal_page_first              10048
_journal_page_last               10051
_journal_paper_doi               10.1039/c6cc04808k
_journal_volume                  52
_journal_year                    2016
_chemical_absolute_configuration .
_chemical_formula_moiety         '[Ni(C4HO3) 1.045(Ne)]n'
_chemical_formula_sum            'C4 H Ne1.045 Ni O3'
_chemical_formula_weight         176.8
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   25.7611(4)
_cell_length_b                   25.7611(4)
_cell_length_c                   6.7565(3)
_cell_measurement_temperature    100
_cell_volume                     3883.12(19)
_computing_cell_refinement       'Jana 2006 (Petricek, 2006)'
_computing_data_reduction        'GSASII(Toby & Von Dreele, 2013)'
_computing_molecular_graphics    'Mercury (version, 2015)'
_computing_publication_material  'Jana 2006 (Petricek, 2006)'
_computing_structure_refinement  'Jana 2006 (Petricek, 2006)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Flat Panel Detector'
_diffrn_detector_type            'Perkin-Elmer amorphous-Si'
_diffrn_measurement_device       '17-BM-B beamline'
_diffrn_radiation_monochromator  'PSL DCM Si(111)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72768
_diffrn_source                   synchrotron
_diffrn_source_type              synchrotron
_exptl_absorpt_coefficient_mu    2.388
_exptl_crystal_density_diffrn    1.3609
_exptl_crystal_F_000             1574
_pd_char_colour                  brown
_pd_char_particle_morphology     'small crystalline powder'
_pd_instr_location
; 
17-BM-B line diffractometer, APS, Argonne National Lab (USA)
;
_pd_meas_2theta_range_inc        0.008
_pd_meas_2theta_range_max        21.992
_pd_meas_2theta_range_min        1.000
_pd_meas_number_of_points        2500
_pd_prep_cool_rate               0.0
_pd_prep_pressure                10000
_pd_prep_temperature             100(2)
_pd_proc_2theta_range_inc        0.008
_pd_proc_2theta_range_max        21.798
_pd_proc_2theta_range_min        2.008
_pd_proc_ls_background_function  '8 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0420
_pd_proc_ls_prof_wR_expected     0.0170
_pd_proc_ls_prof_wR_factor       0.0554
_pd_proc_wavelength              0.72768
_pd_spec_mounting                'capton capillary with Ne exchange gas'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10.0
_pd_spec_size_equat              0.9
_pd_spec_size_thick              0.9
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.19
_refine_ls_goodness_of_fit_all   3.26
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    22
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.0135
_refine_ls_shift/su_mean         0.0022
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0558
_refine_ls_wR_factor_gt          0.0558
_cod_data_source_file            c6cc04808k2-2.cif
_cod_data_source_block           100K100bar
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_cell_volume        3883.1(2)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C4 H1 Ne1.045 Ni1 O3'
_cod_database_code               7119155