Molecular Recognition of Long Dicarboxylate/Dicarboxylic Species via Supramolecular/Coordinative Interactions with Ditopic Receptors. Crystal Structure of {[Cu2L(H2O)2]-Pimelate}(ClO4)2
Carla Bazzicalupi; Andrea Bencini; Antonio Bianchi; Vieri Fusi; Enrique Garcia-España; Claudia Giorgi; José M. Llinares; José Antonio Ramirez; Barbara Valtancoli; Inorganic Chemistry 38 (1999) 620–621; doi:10.1021/ic9812151

data_4321796
_publ_section_title
;
 Molecular Recognition of Long Dicarboxylate/Dicarboxylic Species via
 Supramolecular/Coordinative Interactions with Ditopic Receptors. Crystal
 Structure of {[Cu2L(H2O)2]-Pimelate}(ClO4)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              620
_journal_page_last               621
_journal_paper_doi               10.1021/ic9812151
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety
;
(Cu 2+)2, C49 H84 N10 O6, (Cl O4 -)2
;
_chemical_formula_structural
;
(Cu)2 (C42 H70 N10) (C7 H10 O4) (H2 O)2 (Cl O4)2
;
_chemical_formula_sum            'C49 H84 Cl2 Cu2 N10 O14'
_chemical_formula_weight         1235.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2c'
_symmetry_space_group_name_H-M   'C c m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.177(4)
_cell_length_b                   28.170(8)
_cell_length_c                   17.210(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      7.0
_cell_volume                     7358(4)
_computing_cell_refinement       'ENRAF NONIUS CAD4'
_computing_data_collection       'ENRAF NONIUS CAD4'
_computing_data_reduction        'ENRAF NONIUS CAD4'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'Patterson method'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'ENRAF NONIUS CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1587
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3411
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.55
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_type   'refdelf (Walker and Stuart, 1983)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.974
_refine_ls_goodness_of_fit_obs   1.196
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.196
_refine_ls_R_factor_all          0.2597
_refine_ls_R_factor_obs          0.1138
_refine_ls_shift/esd_max         0.226
_refine_ls_shift/esd_mean        0.041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2110P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4350
_refine_ls_wR_factor_obs         0.2863
_reflns_number_observed          1155
_reflns_number_total             3411
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9812151.cif
_cod_data_source_block           '[Cu2L(H2O)2(C7H10O4)](ClO4)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2110P)^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^)+(0.2110P)^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 
;
_cod_original_cell_volume        7357.9(38)
_cod_database_code               4321796