Structural and solid state 31P NMR studies of the four-coordinate copper(I) complexes [Cu(PPh3)3X] and [Cu(PPh3)3(CH3CN)]X.
Hanna, John V.; Boyd, Sue E.; Healy, Peter C.; Bowmaker, Graham A.; Skelton, Brian W.; White, Allan H.; Dalton transactions (Cambridge, England : 2003)  (2005) 2547–2556; doi:10.1039/b505200a

data_7008621
_publ_section_title
;
 Structural and solid state 31P NMR studies of the four-coordinate
 copper(I) complexes [Cu(PPh3)3X] and [Cu(PPh3)3(CH3CN)]X.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2547
_journal_page_last               2556
_journal_paper_doi               10.1039/b505200a
_journal_year                    2005
_chemical_formula_sum            'C58 H51 Cu F5 N2 P3 Si'
_chemical_formula_weight         1055.6
_chemical_name_systematic
;
Tris(triphenylphosphine)(acetonitrile)copper(I) pentafluorosilicate
acetonitrile solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.136(4)
_cell_angle_beta                 104.592(4)
_cell_angle_gamma                93.839(5)
_cell_formula_units_Z            2
_cell_length_a                   10.485(2)
_cell_length_b                   13.189(2)
_cell_length_c                   19.451(4)
_cell_measurement_reflns_used    7325
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.65
_cell_measurement_theta_min      2.19
_cell_volume                     2500.5(8)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .044
_diffrn_reflns_av_sigmaI/netI    .054
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            51618
_diffrn_reflns_theta_max         32.21
_diffrn_reflns_theta_min         1.12
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .617
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       prism
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .26
_refine_diff_density_max         .788
_refine_diff_density_min         -.469
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     835
_refine_ls_number_reflns         14031
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .06
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .059
_refine_ls_wR_factor_ref         .055
_reflns_d_resolution_high        .667
_reflns_d_resolution_low         18.057
_reflns_Friedel_coverage         0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              27
_reflns_limit_l_min              -29
_reflns_number_gt                14031
_reflns_number_total             17597
_reflns_threshold_expression     'F > 4.00 sig(F )'
_cod_data_source_file            b505200a.txt
_cod_data_source_block           H450_8
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C58 H51 Cu1 F5 N2 P3 Si1'
_cod_database_code               7008621