Cadmium-113 NMR studies on homoleptic complexes containing thioether ligands: the crystal structures of [Cd([12]aneS4)2](ClO4)2, [Cd([18]aneS4N2)](PF6)2 and [Cd([9]aneS3)2](PF6)2.
Helm, Monte L.; Hill, Lensey L.; Lee, John P.; Van Derveer, Donald G.; Grant, Gregory J.; Dalton transactions (Cambridge, England : 2003)  (2006) 3534–3543; doi:10.1039/b601665k

data_7007207
_publ_section_title
;
 Cadmium-113 NMR studies on homoleptic complexes containing thioether
 ligands: the crystal structures of [Cd([12]aneS4)2](ClO4)2,
 [Cd([18]aneS4N2)](PF6)2 and [Cd([9]aneS3)2](PF6)2.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3534
_journal_page_last               3543
_journal_paper_doi               10.1039/b601665k
_journal_year                    2006
_chemical_formula_sum            'C12.5 H25.5 Cd F12 N2.5 O P2 S4'
_chemical_formula_weight         757.43
_chemical_name_common            (Cd(18S4N2))(PF6)2
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 111.377(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.635(4)
_cell_length_b                   10.0366(17)
_cell_length_c                   23.850(4)
_cell_measurement_temperature    193(2)
_cell_volume                     5045.4(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13191
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  0.6696
_exptl_absorpt_correction_T_min  0.5716
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.538
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+18.1998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                4458
_reflns_number_total             4975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601665k.txt
_cod_data_source_block           grant24
_cod_original_cell_volume        5045.5(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C12.50 H25.50 Cd F12 N2.50 O P2 S4'
_cod_database_code               7007207