Synthesis, structural characterization, photoluminescence and thermal properties of [(Ph3P)2Cu(??-SeC{O}R)2Cu(PPh3)]Electronic supplementary information (ESI) available: XRPD patterns and SEM images of the residues from pyrolysis of 1???6. See http://www.rsc.org/suppdata/nj/b2/b203466b/
Lu, Zheng; Huang, Wei; Vittal, Jagadese J.; New Journal of Chemistry 26 (2002) 1122–; doi:10.1039/b203466b

data_7050886
_publ_section_title
;
 Synthesis, structural characterization, photoluminescence and thermal
 properties of [(Ph3P)2Cu(??-SeC{O}R)2Cu(PPh3)]Electronic supplementary
 information (ESI) available: XRPD patterns and SEM images of the
 residues from pyrolysis of 1???6. See
 http://www.rsc.org/suppdata/nj/b2/b203466b/
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1122
_journal_paper_doi               10.1039/b203466b
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C70 H59 Cu2 O2 P3 Se2'
_chemical_formula_weight         1310.08
_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                90.883(1)
_cell_angle_beta                 101.145(1)
_cell_angle_gamma                99.031(1)
_cell_formula_units_Z            2
_cell_length_a                   10.8966(1)
_cell_length_b                   12.9988(2)
_cell_length_c                   22.3564(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.06
_cell_volume                     3064.97(7)
_computing_cell_refinement       'Bruker AXS, SAINT'
_computing_data_collection       'Bruker AXS, SMART'
_computing_data_reduction        'Bruker AXS, SAINT'
_computing_molecular_graphics    'Bruker AXS, SHELXTL'
_computing_publication_material  'Bruker AXS, SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15098
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6046
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'brownish yellow'
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'thick rod'
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.00024(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         10055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0074P)^2^+5.3655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                7310
_reflns_number_total             10055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203466b.txt
_cod_data_source_block           compound_2
_cod_database_code               7050886