Structure of Jahn–Teller distorted solvated copper(II) ions in solution, and in solids with apparently regular octahedral coordination geometry
Ingmar Persson; Per Persson; Magnus Sandström; Ann-Sofi Ullström; J. Chem. Soc., Dalton Trans.  (2002) 1256–1265; doi:10.1039/b200698g

data_7011512
_publ_section_title
;
 Structure of Jahn--Teller distorted solvated copper(II) ions in
 solution, and in solids with apparently regular octahedral
 coordination geometry
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1256
_journal_page_last               1265
_journal_paper_doi               10.1039/b200698g
_journal_year                    2002
_chemical_formula_sum            'C16 H48 Cl2 Cu O16 S8'
_chemical_formula_weight         887.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.237(6)
_cell_angle_beta                 71.779(6)
_cell_angle_gamma                87.448(7)
_cell_formula_units_Z            1
_cell_length_a                   9.772(4)
_cell_length_b                   10.551(4)
_cell_length_c                   11.563(4)
_cell_measurement_reflns_used    6389
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      2.16
_cell_measurement_theta_min      28.72
_cell_volume                     1014.0(7)
_computing_cell_refinement       'Bruker Saintplus'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saintplus'
_computing_molecular_graphics    'Bruker Shelxtl-nt'
_computing_publication_material  'Bruker Shelxtl-nt'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Bruker Smart CCD 1k'
_diffrn_measurement_method       'Bruker Smart'
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.1701
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6389
_diffrn_reflns_theta_full        28.72
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  0.6288
_exptl_absorpt_correction_T_min  0.4278
_exptl_absorpt_correction_type   'Bruker Sadabs'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             463
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0170(14)
_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_ref   0.665
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.665
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                1707
_reflns_number_total             4625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200698g.txt
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        1014.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011512