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_7035479
_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, C16 H36 N4 Na O'
_chemical_formula_sum            'C48 H48 B F24 N4 Na O'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_audit_update_record
;
2015-02-24 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
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;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_data_collection
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
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'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'
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_diffrn_radiation_collimation    'Confocal mirrors, VHF Varimax '
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1048P)^2^+3.5170P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.2249
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_reflns_number_gt                6523
_reflns_number_total             9344
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01865j2.cif
_cod_data_source_block           '[Na(Me~4~cyclen)(thf)][BArF]'
_cod_depositor_comments
'Adding full bibliography for 7035474--7035479.cif.'
_cod_database_code               7035479
_shelx_estimated_absorpt_t_min   0.988
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_shelx_res_checksum              62369