Homoleptic complexes of Ag(I), Cu(I), Pd(II) and Pt(II) with tetrathiafulvalene-functionalized phosphine ligands †
Smucker, Bradley W.; Dunbar, Kim R.; Journal of the Chemical Society, Dalton Transactions  (2000) 1309–; doi:10.1039/a908559i

data_7009104
_publ_section_title
;
 Homoleptic complexes of Ag(I), Cu(I), Pd(II) and Pt(II) with
 tetrathiafulvalene-functionalized phosphine ligands&#x200A;&#x2020;
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1309
_journal_paper_doi               10.1039/a908559i
_journal_year                    2000
_chemical_formula_sum            'C68 H58 B Cu F4 N2 P4 S8'
_chemical_formula_weight         1433.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.83(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.788(4)
_cell_length_b                   20.676(4)
_cell_length_c                   18.183(4)
_cell_measurement_temperature    110(2)
_cell_volume                     6687(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart1000 CCD'
_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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.1138
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33921
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.727
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular box'
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         11346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                6459
_reflns_number_total             11346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908559i.txt
_cod_data_source_block           mono1a
_cod_depositor_comments
;

2017-12-20
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum
'C54.40 H46.40 B0.80 Cu0.80 F3.20 N1.60 P3.20 S6.40'
_cod_original_formula_units_Z    5
_cod_original_formula_weight     1147.10
_cod_database_code               7009104