Comparative study of donor atom effects on the thermodynamic and electron-transfer kinetic properties of copper(II/I) complexes with sexadentate macrocyclic ligands. [CuII/I([18]aneS4N2)] and [CuII/I([18]aneS4O2)].
Chaka, Gezahegn; Kandegedara, Ashoka; Heeg, Mary Jane; Rorabacher, D. B.; Dalton transactions (Cambridge, England : 2003)  (2007) 449–458; doi:10.1039/b612252c

data_7004879
_publ_section_title
;
 Comparative study of donor atom effects on the thermodynamic and
 electron-transfer kinetic properties of copper(II/I) complexes with
 sexadentate macrocyclic ligands. [CuII/I([18]aneS4N2)] and
 [CuII/I([18]aneS4O2)].
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              449
_journal_page_last               458
_journal_paper_doi               10.1039/b612252c
_journal_year                    2007
_chemical_formula_sum            'C12 H24 Cl Cu O6 S4'
_chemical_formula_weight         491.54
_chemical_name_systematic
;
?
;
_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'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.5531(8)
_cell_length_b                   9.8811(4)
_cell_length_c                   24.7535(12)
_cell_measurement_reflns_used    6519
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.8
_cell_measurement_theta_min      2.6
_cell_volume                     3804.2(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Bruker APEX2 kappa'
_diffrn_measurement_method       'Bruker APEX2'
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            31315
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         33.24
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.753
_exptl_absorpt_correction_T_max  0.8172
_exptl_absorpt_correction_T_min  0.7432
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         6439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+1.9327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                4874
_reflns_number_total             6439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612252c.txt
_cod_data_source_block           meza
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_sg_symbol_H-M      Pbca
_cod_database_code               7004879