(2-Methyl-4-oxo-4<i>H</i>-pyran-3-olato-κ^2^<i>O</i>^3^,<i>O</i>^4^)bis(triphenylphosphane-κ<i>P</i>)copper(I)–triphenylphosphane–methanol (1/1/1)
Muller, Fabian M. A.; Muller, Theunis J.; Steyl, Gideon; Acta Crystallographica Section E 67 (2011) m581–m582; doi:10.1107/S1600536811011470

data_2229973
_publ_section_title
;
 (2-Methyl-4-oxo-4<i>H</i>-pyran-3-olato-\k^2^<i>O</i>^3^,<i>O</i>^4^)bis(triphenylphosphane-\k<i>P</i>)copper(I)--triphenylphosphane--methanol
 (1/1/1)
;
_journal_coeditor_code           FI2105
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m581
_journal_page_last               m582
_journal_paper_doi               10.1107/S1600536811011470
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cu (C6 H5 O3) (C18 H15 P)2], C18 H15 P, C H4 O'
_chemical_formula_moiety         'C42 H35 Cu O3 P2, C18 H15 P, C H4 O'
_chemical_formula_sum            'C61 H54 Cu O4 P3'
_chemical_formula_weight         1007.49
_chemical_name_systematic
'(2-Methyl-4-oxo-4<i>H</i>-pyran-3-olato-\k^2^<i>O</i>^3^,<i>O</i>^4^)bis(triphenylphosphane-\k<i>P</i>)copper(I)--triphenylphosphane--methanol (1/1/1)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 119.2050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5253(7)
_cell_length_b                   13.5716(4)
_cell_length_c                   20.3129(7)
_cell_measurement_reflns_used    8938
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.27
_cell_volume                     4939.1(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2007)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K'
_diffrn_measurement_method       '\f and \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  0.0577
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            58551
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.507
_refine_diff_density_min         -0.855
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         10787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+7.9566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                8326
_reflns_number_total             10787
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2105.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2yc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229973
_cod_database_fobs_code          2229973