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_1520102
_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_formula_moiety         '(C33 H24 Br1 Cu1 N4)n'
_chemical_formula_sum            'C33 H24 Cl Cu N4'
_chemical_formula_weight         575.55
_chemical_name_systematic        CuNPy3Cl
_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_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-03-24 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.2430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.05130(10)
_cell_length_b                   28.1929(2)
_cell_length_c                   12.21890(10)
_cell_measurement_reflns_used    31217
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      76.2520
_cell_measurement_theta_min      4.2100
_cell_volume                     3204.88(5)
_computing_cell_refinement
;
  CrysAlisPro, Agilent Technologies,
;
_computing_data_collection
;
  CrysAlisPro, Agilent Technologies,
;
_computing_data_reduction
;
  CrysAlisPro, Agilent Technologies,
;
_computing_molecular_graphics
;
  ORTEP3 for Windows (Farrugia, L., 1997)
  ORTEPII  (Johnson,C.K., 1976). 
  shelXle (Hbschle, C. B., et. al. 2011)
  WinGX (Farrugia, L., 1999)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length 
of fibre supported on a thin piece of copper wire 
inserted in a copper mounting pin.  The crystal was 
quenched in a cold nitrogen gas stream from an 
Oxford Cryosystems Cryostream. 
;
_diffrn_detector_area_resol_mean 10.5861
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            62752
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.593
_diffrn_reflns_theta_min         3.135
_exptl_absorpt_coefficient_mu    1.992
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  CrysAlisPro, Agilent Technologies,
  Version 1.171.37.35
  Empirical absorption correction using spherical 
  harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.056
_refine_diff_density_max         1.859
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0592
_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^)+(0.10P)^2^+5.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6371
_reflns_number_total             6714
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01233c2.cif
_cod_data_source_block           CuNPy3Cl_sq
_cod_depositor_comments
'Adding full bibliography for 1520101--1520104.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1520102
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              22110
_shelx_fab_checksum              87019