(6-Acetyl-1,3,7-trimethyllumazine-κ^3^<i>O</i>^4^,<i>N</i>^5^,<i>O</i>^6^)bis(triphenylphosphine-κ<i>P</i>)copper(I) hexafluoridophosphate
Hueso-Ureña, Francisco; Illán-Cabeza, Nuria A.; Jiménez-Pulido, Sonia B.; Moreno-Carretero, Miguel N.; Acta Crystallographica Section E 66 (2010) m145–m146; doi:10.1107/S1600536810000735

data_2224836
_publ_section_title
;(6-Acetyl-1,3,7-trimethyllumazine-\k^3^<i>O</i>^4^,<i>N</i>^5^,<i>O</i>^6^)bis(triphenylphosphine-\k<i>P</i>)copper(I)
 hexafluoridophosphate
;
_journal_coeditor_code           BG2316
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m145
_journal_page_last               m146
_journal_paper_doi               10.1107/S1600536810000735
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C11 H12 N4 O3) (C18 H15 P)2] P F6'
_chemical_formula_moiety         'C47 H42 Cu N4 O3 P2 +, F6 P -'
_chemical_formula_sum            'C47 H42 Cu F6 N4 O3 P3'
_chemical_formula_weight         981.3
_chemical_name_systematic
;
(6-Acetyl-1,3,7-trimethyllumazine-
\k^3^<i>O</i>^4^,<i>N</i>^5^,<i>O</i>^6^)bis(triphenylphosphine-
\k<i>P</i>)copper(I) hexafluorophosphate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.666(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2627(13)
_cell_length_b                   26.890(3)
_cell_length_c                   15.5387(15)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      1.51
_cell_volume                     4283.5(8)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32442
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.9088
_exptl_absorpt_correction_T_min  0.8396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.453
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         9626
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                6616
_reflns_number_total             9626
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2316.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2224836
_cod_database_fobs_code          2224836