Supramolecular Assemblies with Calix[6]arenes and Copper Ions: from Dinuclear to Trinuclear Linear Arrangements of Hydroxo−Cu(II) Complexes
Izzet, Guillaume; Akdas, Huriye; Hucher, Nicolas; Giorgi, Michel; Prangé, Thierry; Reinaud, Olivia; Inorganic Chemistry 45 (2006) 1069–1077; doi:10.1021/ic051221e

data_4331595
_publ_section_title
;
 Supramolecular Assemblies with Calix[6]arenes and Copper Ions:&#x00A0;
 from Dinuclear to Trinuclear Linear Arrangements of Hydroxo&#x2212;Cu(II)
 Complexes
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1069
_journal_page_last               1077
_journal_paper_doi               10.1021/ic051221e
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C104.5 H129.5 Cl Cu1.5 N62 O14.5'
_chemical_formula_weight         1832.4
_chemical_name_systematic
; 
 ? 
;
_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                87.283(9)
_cell_angle_beta                 83.533(9)
_cell_angle_gamma                76.486(9)
_cell_formula_units_Z            2
_cell_length_a                   15.346(3)
_cell_length_b                   16.798(3)
_cell_length_c                   22.227(6)
_cell_measurement_reflns_used    22831
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      0.92
_cell_volume                     5534(2)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Brucker-Nonius, 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Phi + omega 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  0.066
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22784
_diffrn_reflns_theta_full        26.86
_diffrn_reflns_theta_max         26.86
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1950
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1178
_refine_ls_number_reflns         22784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.1021
_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^)+(0.1512P)^2^+9.1261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2678
_refine_ls_wR_factor_ref         0.2915
_reflns_number_gt                18333
_reflns_number_total             22784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051221esup2.cif
_cod_data_source_block           shelxl
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5534.3(2)
_cod_original_formula_sum        'C104.5 H129.5 Cl1 Cu1.5 N62 O14.5'
_cod_database_code               4331595