Aza-macrocyclic complexes of the Group 1 cations - synthesis, structures and density functional theory study.
Dyke, John; Levason, William; Light, Mark E.; Pugh, David; Reid, Gillian; Bhakhoa, Hanusha; Ramasami, Ponnadurai; Rhyman, Lydia; Dalton transactions (Cambridge, England : 2003) 44 (2015) 13853–13866; doi:10.1039/c5dt01865j

data_7035474
_publ_section_title
;
 Aza-macrocyclic complexes of the Group 1 cations - synthesis, structures
 and density functional theory study.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13853
_journal_page_last               13866
_journal_paper_doi               10.1039/c5dt01865j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C32 H12 B F24, C18 H42 Li N6'
_chemical_formula_sum            'C50 H54 B F24 Li N6'
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_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_audit_update_record
;
2015-02-24 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_molecular_graphics    'ORTEP-III (Farrugia, 2012)'
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'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.971
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_recrystallization_method 'Layering: CH2Cl2/hexane'
_exptl_crystal_size_max          0.060
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_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0836
_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^)+(0.0971P)^2^+13.1817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5786
_reflns_number_total             9506
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01865j2.cif
_cod_data_source_block           '[Li(Me~6~[18]aneN~6~)][BArF]'
_cod_depositor_comments
'Adding full bibliography for 7035474--7035479.cif.'
_cod_original_cell_volume        5404.6(19)
_cod_database_code               7035474
_shelx_estimated_absorpt_t_min   0.991
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           2013-4
_shelx_res_checksum              54560