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_7007205
_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            'C18 H38 Cd Cl2 N2 O12 S8'
_chemical_formula_weight         914.28
_chemical_name_common            (Cd(12S4)2)(ClO4)2
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.441(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.323(3)
_cell_length_b                   8.4702(13)
_cell_length_c                   21.334(3)
_cell_measurement_temperature    193(2)
_cell_volume                     3507.8(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17616
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.8424
_exptl_absorpt_correction_T_min  0.6907
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.771
_refine_diff_density_min         -1.752
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+4.5051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                4758
_reflns_number_total             6238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601665k.txt
_cod_data_source_block           grant41
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3507.9(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7007205