Facile redox state manipulation in Cu(i) frameworks by utilisation of the redox-active tris(4-(pyridin-4-yl)phenyl)amine ligand.
Hua, Carol; Turner, Peter; D'Alessandro, Deanna M; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15297–15303; doi:10.1039/c5dt01233c

data_1520104
_publ_section_title
;
 Facile redox state manipulation in Cu(i) frameworks by utilisation of the
 redox-active tris(4-(pyridin-4-yl)phenyl)amine ligand.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15297
_journal_page_last               15303
_journal_paper_doi               10.1039/c5dt01233c
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_sum            'C33 H24 Cu N5 O3'
_chemical_formula_weight         602.11
_chemical_name_systematic        CuNPy3NO3
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_space_group_IT_number           17
_space_group_name_Hall           'P 2c 2'
_space_group_name_H-M_alt        'P 2 2 21'
_symmetry_cell_setting           orthorhombic
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_symmetry_space_group_name_Hall  'P 2c 2'
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;
2015-03-24 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;
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_computing_cell_refinement       'SAINT (Bruker-AXS,2012)'
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_computing_molecular_graphics
;
  ORTEP3 for Windows (Farrugia, L., 1997)
  ORTEPIII  (Burnett, N.M., Johnson,C.K., 1996). 
  WinGX (Farrugia, 1999)
  shelXle (Hbschle,C.B., et al., 2011) 
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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;
attached with Exxon Paratone N to a nylon loop and quenched 
in a cold nitrogen gas stream from an Oxford Cryosystems Cryostream. 
;
_diffrn_measured_fraction_theta_full 1.000
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_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_description       blade
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.051
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.063(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0540
_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^)+(0.06P)^2^+1.50P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1383
_reflns_Friedel_coverage         0.790
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     0.997
_reflns_number_gt                8019
_reflns_number_total             10282
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01233c2.cif
_cod_data_source_block           CuNPy3NO3_sx_op_sq
_cod_depositor_comments
'Adding full bibliography for 1520101--1520104.cif.'
_cod_original_cell_volume        4114.4(12)
_cod_database_code               1520104
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              65175
_shelx_fab_checksum              16087