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_4322470
_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
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_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 Cl Cu N O4 S3'
_chemical_formula_weight         444.52
_chemical_name_systematic        '[Cu(I)(TEMEA)]ClO4'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.056(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.030(2)
_cell_length_b                   25.611(4)
_cell_length_c                   14.287(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_min      20
_cell_volume                     4020.2(11)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_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 P3'
_diffrn_measurement_method       'Siemens P3'
_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    0.1245
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11526
_diffrn_reflns_theta_max         22.56
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.544
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       rod
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.00099(15)
_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   0.916
_refine_ls_goodness_of_fit_obs   1.170
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_restrained_S_obs      1.170
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_obs          0.0643
_refine_ls_shift/esd_max         -0.041
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1340
_refine_ls_wR_factor_obs         0.1071
_reflns_number_observed          2315
_reflns_number_total             5284
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990334t_2.cif
_cod_data_source_block           cut2
_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^)+(0.0493P)^2^+0.0000P] 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^)+(0.0493P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4322470