Controlling Cu⋯Cu distances using halides: (8-phenylthionaphth-1-yl)diphenylphosphine copper halide dimers
Knight, Fergus R.; Fuller, Amy L.; Slawin, Alexandra M. Z.; Woollins, J. Derek; Dalton Transactions  (2009) 8476–8478; doi:10.1039/b916692k

data_7002485
_publ_section_title
;
 Controlling Cu&#x22EF;Cu distances using halides:
 (8-phenylthionaphth-1-yl)diphenylphosphine copper halide dimers
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8476
_journal_page_last               8478
_journal_paper_doi               10.1039/b916692k
_journal_year                    2009
_chemical_formula_moiety         'C56 H42 Br2 Cu2 P2 S2 '
_chemical_formula_sum            'C56 H42 Br2 Cu2 P2 S2'
_chemical_formula_weight         1127.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.18(2)
_cell_angle_beta                 80.20(2)
_cell_angle_gamma                74.909(18)
_cell_formula_units_Z            1
_cell_length_a                   10.218(2)
_cell_length_b                   10.400(3)
_cell_length_c                   11.690(3)
_cell_measurement_reflns_used    4368
_cell_measurement_temperature    125.1
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      1.8
_cell_volume                     1156.9(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12396
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_exptl_absorpt_coefficient_mu    2.850
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             568.00
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.44
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3998
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.0230
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0002P)^2^+8.4191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                3527
_reflns_number_total             3998
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b916692k.txt
_cod_data_source_block           '__FKDW107A-1'
_cod_original_formula_sum        'C56 H42 Br2 Cu2 P2 S2 '
_cod_database_code               7002485