Self-assembly of triangular metallomacrocycles using unsymmetrical bisterpyridine ligands: isomer differentiation via TWIM mass spectrometry.
Liang, Yen-Peng; He, Yun-Jui; Lee, Yin-Hsuan; Chan, Yi-Tsu; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5139–5145; doi:10.1039/c4dt03055a

data_7034050
_publ_section_title
;
 Self-assembly of triangular metallomacrocycles using unsymmetrical
 bisterpyridine ligands: isomer differentiation via TWIM mass
 spectrometry.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5139
_journal_page_last               5145
_journal_paper_doi               10.1039/c4dt03055a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C144 H96 N18 Zn3, 6(F6 P), 3(C4 H8 O), 3(C2 H3 N)'
_chemical_formula_sum            'C156 H120 F36 N18 O3 P6 Zn3'
_chemical_formula_weight         3360.62
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2015-01-26 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
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CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_molecular_graphics    SHELXTL
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_diffrn_measurement_method       CCD
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; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       Acicular
_exptl_crystal_F_000             3420
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_exptl_crystal_size_mid          0.20
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2265
_refine_ls_wR_factor_ref         0.2862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3853
_reflns_number_total             10236
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03055a2.cif
_cod_data_source_block           ic16714_sq
_cod_depositor_comments          'Adding full bibliography for 7034050.cif.'
_cod_original_cell_volume        8529.5(5)
_cod_database_code               7034050
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              87965
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