A Short but Weak Cu-Cu Interaction in [Cu2Br5]2-, a Crystal Engineered (Cu1.5+)2 Confacial Bitetrahedral Complex
Caitlin Horn; Ian Dance; Don Craig; Marcia Scudder; Graham Bowmaker; Journal of the American Chemical Society 120 (1998) 10549–10550; doi:10.1021/ja981960c

data_4116850
_publ_section_title
;
 A Short but Weak Cu-Cu Interaction in [Cu2Br5]2-, a Crystal Engineered
 (Cu1.5+)2 Confacial Bitetrahedral Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10549
_journal_page_last               10550
_journal_paper_doi               10.1021/ja981960c
_journal_volume                  120
_journal_year                    1998
_chemical_formula_moiety         '2(C19 H18 P 1+), Br5 Cu2 2-'
_chemical_formula_sum            'C38 H36 Br5 Cu2 P2'
_chemical_formula_weight         1081.3
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.775(2)
_cell_length_b                   10.775(2)
_cell_length_c                   60.398(12)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     6073(2)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2288
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    6.045
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.77
_exptl_crystal_density_meas      1.78
_exptl_crystal_density_method    flotation
_exptl_crystal_description       plate
_exptl_crystal_F_000             3162.0
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.92
_refine_diff_density_min         -1.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.58
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     41
_refine_ls_number_reflns         642
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0016F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.043
_reflns_number_gt                642
_reflns_number_total             1188
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja981960c.cif
_cod_data_source_block           DID144
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4116850