Crystal structure of μ-dichlorobis(N-benzyl-bis(2-pyridyl-methyl) amino)dicopper(II) diperchlorate ethanol solvate (1:2/3), [Cu~2~Cl~2~{N (C~6~H~6~N)~2~(C~7~H~7~)}~2~][ClO~4~]~2~ · 2/3 C~2~H~5~OH
Kaizer, J.; Góger, S.; Speier, G.; Réglier, M.; Giorgi, M.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 75–76; doi:

data_8101922
_publ_section_title
;
Crystal structure of \m-dichlorobis(N-benzyl-bis(2-pyridyl-methyl)
amino)dicopper(II) diperchlorate ethanol solvate (1:2/3), [Cu~2~Cl~2~{N
(C~6~H~6~N)~2~(C~7~H~7~)}~2~][ClO~4~]~2~ &#x00B7; 2/3 C~2~H~5~OH
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              75
_journal_page_last               76
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'C39.33 H42 Cl4 Cu2 N6 O8.67'
_chemical_formula_weight         1006.36
_chemical_name_systematic
;
{\mu-Dichloro-bis[N-benzyl-bis(2-pyridylmethyl)amino]dicopper(II)} 
diperchlorate ethanol solvate (1:2:2/3)
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   27.819(4)
_cell_length_b                   27.819(4)
_cell_length_c                   14.447(6)
_cell_measurement_reflns_used    11829
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      1.46
_cell_volume                     9683(4)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius, 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997) [5]'
_computing_structure_solution    'SIR92 (Altomare et al., 1994) [4]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       phi
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11789
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3028
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4148
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+26.0601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                3548
_reflns_number_total             4148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1717.cff
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               8101922