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_7008619
_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            'C56 H48 Cl Cu N O4 P3'
_chemical_formula_weight         990.92
_chemical_name_systematic
;
Tris(triphenylphosphine)(acetonitrile)copper(I) perchlorate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   17.6850(10)
_cell_length_b                   22.314(2)
_cell_length_c                   24.289(2)
_cell_measurement_reflns_used    7884
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.94
_cell_measurement_theta_min      2.23
_cell_volume                     9585.0(13)
_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  .077
_diffrn_reflns_av_sigmaI/netI    .11
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            152360
_diffrn_reflns_theta_max         32.34
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .66
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       prism
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .19
_refine_diff_density_max         1.356
_refine_diff_density_min         -.379
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     595
_refine_ls_number_reflns         11151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .106
_refine_ls_R_factor_gt           .051
_refine_ls_shift/su_max          .007
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .079
_refine_ls_wR_factor_ref         .067
_reflns_d_resolution_high        .664
_reflns_d_resolution_low         12.115
_reflns_Friedel_coverage         0
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                11151
_reflns_number_total             17060
_reflns_threshold_expression     'F > 4.00 sig(F )'
_cod_data_source_file            b505200a.txt
_cod_data_source_block           6_H1187
_cod_original_sg_symbol_Hall     -p_2ac_2ab
_cod_original_sg_symbol_H-M      P_b_c_a
_cod_original_formula_sum        'C56 H48 Cl1 Cu1 N1 O4 P3'
_cod_database_code               7008619