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_4309776
_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_sum            'C24 H54 Cl8 N8 O2 Zn2'
_chemical_formula_weight         901.14
_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                89.2320(7)
_cell_angle_beta                 82.0740(6)
_cell_angle_gamma                83.0170(12)
_cell_formula_units_Z            2
_cell_length_a                   9.1890(2)
_cell_length_b                   14.0120(3)
_cell_length_c                   15.3180(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1938.95(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12713
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.911
_exptl_crystal_density_diffrn    0.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             454
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8775
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          2.775
_refine_ls_shift/su_mean         0.097
_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          0.1127
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                6004
_reflns_number_total             8775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051099jsi20050701_104227.cif
_cod_data_source_block           1
_cod_database_code               4309776