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_7050887
_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            'C58 H51 Cu2 O2 P3 Se2'
_chemical_formula_weight         1157.90
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.690(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4676(2)
_cell_length_b                   14.5399(1)
_cell_length_c                   20.0449(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.06
_cell_volume                     5272.12(9)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS APEX CCD diffractometer'
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26569
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    2.320
_exptl_absorpt_correction_T_max  0.7095
_exptl_absorpt_correction_T_min  0.4436
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'brownish yellow'
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'hexagonal plates'
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00038(6)
_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   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0374P)^2^+3.6327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                7666
_reflns_number_total             9260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203466b.txt
_cod_data_source_block           compound_6
_cod_original_cell_volume        5272.12(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7050887