Influence of Coordination Geometry upon Copper(II/I) Redox Potentials. Physical Parameters for Twelve Copper Tripodal Ligand Complexes
Edna A. Ambundo; Marie-Veronique Deydier; Andrew J. Grall; Natalia Aguera-Vega; Luke T. Dressel; Thomas H. Cooper; Mary Jane Heeg; L. A. Ochrymowycz; D. B. Rorabacher; Inorganic Chemistry 38 (1999) 4233–4242; doi:10.1021/ic990334t

data_4322471
_publ_section_title
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 Influence of Coordination Geometry upon Copper(II/I) Redox Potentials.
 Physical Parameters for Twelve Copper Tripodal Ligand Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4233
_journal_page_last               4242
_journal_paper_doi               10.1021/ic990334t
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C12 H27 Cl2 Cu N O4 S3'
_chemical_formula_weight         479.97
_chemical_name_systematic        '[Cu(II)(TEMEA)Cl]ClO4'
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   10.3609(10)
_cell_length_b                   10.3609(10)
_cell_length_c                   16.384(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_min      20
_cell_volume                     1523.2(3)
_computing_cell_refinement       Siemens
_computing_data_collection       Siemens
_computing_data_reduction        Siemens
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens R3'
_diffrn_measurement_method       'theta-2theta 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            929
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         3.37
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.662
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       'triangular pyramids'
_exptl_crystal_F_000             747
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_coef       0.0000(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_obs          0.0493
_refine_ls_shift/esd_max         -2.625
_refine_ls_shift/esd_mean        0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+1.4097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1185
_refine_ls_wR_factor_obs         0.1106
_reflns_number_observed          780
_reflns_number_total             890
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990334t_3.cif
_cod_data_source_block           sss2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+1.4097P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+1.4097P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4322471