Synthesis and photoluminescence properties of an unprecedented phosphinine-Cu₄Br₄ cluster.
Roesch, Philipp; Nitsch, Jörn; Lutz, Martin; Wiecko, Jelena; Steffen, Andreas; Müller, Christian; Inorganic chemistry 53 (2014) 9855–9859; doi:10.1021/ic5014472

data_4340953
_publ_section_title
;
 Synthesis and photoluminescence properties of an unprecedented
 phosphinine-Cu&#x2084;Br&#x2084; cluster.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9855
_journal_page_last               9859
_journal_paper_doi               10.1021/ic5014472
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C104 H92 Br4 Cu4 P4'
_chemical_formula_sum            'C104 H92 Br4 Cu4 P4'
_chemical_formula_weight         2039.46
_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                88.6456(4)
_cell_angle_beta                 85.9254(4)
_cell_angle_gamma                67.0350(8)
_cell_formula_units_Z            2
_cell_length_a                   14.5603(2)
_cell_length_b                   18.1240(2)
_cell_length_c                   19.7259(3)
_cell_measurement_reflns_used    112665
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.02
_cell_volume                     4780.75(11)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'HKL2000, denzox, sadabs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44187
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    2.661
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         17489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0791P)^2^+10.2013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1668
_reflns_number_gt                12505
_reflns_number_total             17489
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic5014472_si_003.cif
_cod_data_source_block           s4064a
_cod_depositor_comments          'Adding full bibliography for 4340953.cif.'
_cod_database_code               4340953