Threaded structure and blue luminescence of (CuCN)20(Piperazine)7.
Pike, Robert D; deKrafft, Kathryn E; Ley, Amanda N; Tronic, Tristan A; Chemical communications (Cambridge, England)  (2007) 3732–3734; doi:10.1039/b707582k

data_7102131
_publ_section_title
;
 Threaded structure and blue luminescence of (CuCN)20(Piperazine)7.
;
_journal_issue                   36
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3732
_journal_page_last               3734
_journal_paper_doi               10.1039/b707582k
_journal_year                    2007
_chemical_formula_moiety         'C36 H50 Cu16 N26, C12 H20 Cu4 N8'
_chemical_formula_sum            'C48 H70 Cu20 N34'
_chemical_formula_weight         2394.18
_chemical_name_common
;
catena-poly(!mu-piperadinedi-!mu-cyano-)dicopper(i))-catena-
poly(!mu-piperadineocta-!mu-cyano-)octacopper(i))(6/1)
;
_chemical_name_systematic
;
catena-poly[!mu-piperadinedi-!mu-cyano-)dicopper(I)]-
catena-poly[!mu-piperadineocta-!mu-cyano-)octacopper(I)](6/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.9900(10)
_cell_angle_beta                 93.9660(10)
_cell_angle_gamma                97.2830(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4553(2)
_cell_length_b                   15.7200(3)
_cell_length_c                   27.6308(6)
_cell_measurement_temperature    296(2)
_cell_volume                     3630.75(14)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD'
_diffrn_measurement_method       '\w and \y'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            63170
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         2.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.591
_exptl_absorpt_correction_T_max  0.6932
_exptl_absorpt_correction_T_min  0.3674
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.156
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         12538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+10.4441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                10169
_reflns_number_total             12538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707582k.txt
_cod_data_source_block           p1bar
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102131