Electrochemical and optical properties of a redox-active Cu(ii) coordination framework incorporating the tris(4-(pyridin-4-yl)phenyl)amine ligand.
Hua, Carol; Turner, Peter; D'Alessandro, Deanna M; Dalton transactions (Cambridge, England : 2003) 42 (2013) 6310–6313; doi:10.1039/c3dt50377a

data_7021302
_publ_section_title
;
 Electrochemical and optical properties of a redox-active Cu(ii)
 coordination framework incorporating the
 tris(4-(pyridin-4-yl)phenyl)amine ligand.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6310
_journal_page_last               6313
_journal_paper_doi               10.1039/c3dt50377a
_journal_volume                  42
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C33 H24 Cl2 Cu N4, C3 H7 N O'
_chemical_formula_sum            'C36 H31 Cl2 Cu N5 O'
_chemical_formula_weight         684.10
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-02-04
_audit_creation_method
;
Olex2 1.2
(compiled Dec 5 2012 16:17:34, GUI svn.r4385)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.933(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2786(6)
_cell_length_b                   18.6712(7)
_cell_length_c                   11.8323(4)
_cell_measurement_reflns_used    1677
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      2.08
_cell_volume                     3150.3(2)
_computing_cell_refinement       'SAINT (Bruker-AXS,2012)'
_computing_data_collection       'APEX (Bruker-AXS,2012)'
_computing_data_reduction        'SAINT and XPREP (Bruker-AXS,2012)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(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_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       \w+\f
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            55714
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.80
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.608
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         9605
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.608
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                9244
_reflns_number_total             9605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50377a.txt
_cod_data_source_block           dmd12pt8
_cod_database_code               7021302
_olex2_refinement_description
;
1. Others
Fixed Uiso: H1(0.021) H2(0.022) H4(0.027) H5(0.027) H7(0.024) H8(0.024)
H10(0.019) H11(0.019) H12(0.023) H13(0.024) H15(0.021) H16(0.02) H18(0.021)
H19(0.02) H21(0.025) H22(0.023) H23(0.023) H24(0.022) H26(0.024) H27(0.024)
H29(0.02) H30(0.02) H32(0.02) H33(0.019) H34(0.046) H35A(0.113) H35B(0.113)
H35C(0.113) H36A(0.11) H36B(0.11) H36C(0.11)
Fixed X: H1(0.1545) H2(0.2233) H4(0.156) H5(0.0903) H7(0.3736) H8(0.279)
H10(0.2468) H11(0.3387) H12(0.9127) H13(0.7689) H15(0.7836) H16(0.9259)
H18(0.4955) H19(0.6313) H21(0.6855) H22(0.5497) H23(0.4181) H24(0.3776)
H26(0.5801) H27(0.6157) H29(0.5832) H30(0.6) H32(0.3179) H33(0.2996)
H34(0.2991) H35A(0.3854) H35B(0.425) H35C(0.4924) H36A(0.4231) H36B(0.5172)
H36C(0.4516)
Fixed Y: H1(0.2801) H2(0.2548) H4(0.0458) H5(0.0771) H7(-0.0094) H8(0.0221)
H10(0.2212) H11(0.1894) H12(-0.1264) H13(-0.0732) H15(-0.1393) H16(-0.1924)
H18(-0.0443) H19(-0.1107) H21(0.0114) H22(0.0778) H23(0.2099) H24(0.1606)
H26(0.2824) H27(0.3273) H29(0.1141) H30(0.174) H32(0.1753) H33(0.1149)
H34(0.3451) H35A(0.3667) H35B(0.4468) H35C(0.3831) H36A(0.4689) H36B(0.4486)
H36C(0.5119)
Fixed Z: H1(0.2749) H2(0.1068) H4(0.1497) H5(0.3172) H7(-0.0886) H8(0.0576)
H10(-0.075) H11(-0.2241) H12(0.068) H13(0.0278) H15(-0.2973) H16(-0.2464) H18(-
0.3558) H19(-0.3143) H21(-0.0344) H22(-0.0766) H23(-0.9387) H24(-0.7678) H26(-
0.612) H27(-0.7866) H29(-0.3414) H30(-0.5117) H32(-0.571) H33(-0.3999)
H34(0.3681) H35A(0.5227) H35B(0.5337) H35C(0.4976) H36A(0.2318) H36B(0.304)
H36C(0.3454)
;