Amino-ether macrocycle that forms Cu(II) templated threaded heteroleptic complexes: a detailed selectivity, structural and theoretical investigations.
Santra, Saikat; Mukherjee, Sandip; Bej, Somnath; Saha, Subrata; Ghosh, Pradyut; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15198–15211; doi:10.1039/c5dt00596e

data_7034564
_publ_section_title
;
 Amino-ether macrocycle that forms Cu(II) templated threaded heteroleptic
 complexes: a detailed selectivity, structural and theoretical
 investigations.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15198
_journal_page_last               15211
_journal_paper_doi               10.1039/c5dt00596e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C40 H43 Cu N5 O4, 2(F6 P)'
_chemical_formula_sum            'C40 H43 Cu F12 N5 O4 P2'
_chemical_formula_weight         1011.27
_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'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2015-03-19 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_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^)+(0.0729P)^2^+6.4388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4600
_reflns_number_total             5606
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00596e2.cif
_cod_data_source_block           PRT1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7034563--7034567.cif.
;
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_shelx_res_checksum              59413