Role of Anions on the Crystal Structures of Copper(II) and Zinc(II) Complexes of a Tunable Butterfly Cyclophane Macrocycle
Martin Chadim; Pilar Díaz; Enrique García-España; Jana Hodačová; Julio Latorre; Malva Liu-González; Santiago V. Luis; José M. Llinares; Jiří Závada; Inorganic Chemistry 44 (2005) 7503–7510; doi:10.1021/ic051099j

data_4309777
_publ_section_title
;
Role of Anions on the Crystal Structures of Copper(II) and Zinc(II)
Complexes of a Tunable Butterfly Cyclophane Macrocycle
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7503
_journal_page_last               7510
_journal_paper_doi               10.1021/ic051099j
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C24 H58 Cl4 Cu2 N8 O14'
_chemical_formula_sum            'C24 H58 Cl4 Cu2 N8 O14'
_chemical_formula_weight         951.7
_chemical_name_common            'Compound jhs4cu'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F -2d 2'
_symmetry_space_group_name_H-M   'F 2 d d'
_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                90.00
_cell_formula_units_Z            18
_cell_length_a                   9.9380(2)
_cell_length_b                   30.2470(6)
_cell_length_c                   53.1430(13)
_cell_measurement_reflns_used    4423
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     15974.5(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1806
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            8185
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7848
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.777
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8185
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.777
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          2.872
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                3621
_reflns_number_total             8185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051099jsi20050701_104309.cif
_cod_data_source_block           jhs4cu
_cod_original_sg_symbol_H-M      'F 2 2 2'
_cod_database_code               4309777