Network formation and photoluminescence in copper(I) halide complexes with substituted piperazine ligands.
Safko, Jason P.; Kuperstock, Jacob E.; McCullough, Shannon M.; Noviello, Andrew M.; Li, Xiaobo; Killarney, James P.; Murphy, Caitlin; Patterson, Howard H.; Bayse, Craig A.; Pike, Robert D.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11663–11674; doi:10.1039/c2dt31241g

data_7020336
_publ_section_title
;
 Network formation and photoluminescence in copper(I) halide complexes
 with substituted piperazine ligands.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11663
_journal_page_last               11674
_journal_paper_doi               10.1039/c2dt31241g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C68 H80 Cu4 I4 N8'
_chemical_formula_sum            'C68 H80 Cu4 I4 N8'
_chemical_formula_weight         1771.16
_chemical_name_systematic
;
?
;
_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                114.2040(10)
_cell_angle_beta                 92.7600(10)
_cell_angle_gamma                90.6140(10)
_cell_formula_units_Z            2
_cell_length_a                   8.90150(10)
_cell_length_b                   19.1000(3)
_cell_length_c                   21.8081(3)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      70.96
_cell_measurement_theta_min      2.54
_cell_volume                     3376.03(8)
_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  'XSHELL (Bruker, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            57045
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.127
_exptl_absorpt_correction_T_max  0.4994
_exptl_absorpt_correction_T_min  0.1959
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.255
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         11670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0544P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                9884
_reflns_number_total             11670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31241g.txt
_cod_data_source_block           p1bar_2
_cod_original_cell_volume        3376.02(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020336