Copper(II) and Zn(II) coordination chemistry of tetraaza[n]cyclophanes
Martin Chadim; Pilar Díaz; Enrique García-España; Jana Hodacova; Peter C. Junk; Julio Latorre; José M. Llinares; Conxa Soriano; Jiri Zavada; New J. Chem. 27 (2003) 1132–1139; doi:10.1039/b303470d

data_7050594
_publ_section_title
;
 Copper(II) and Zn(II) coordination chemistry of tetraaza[n]cyclophanes
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              1132
_journal_page_last               1139
_journal_paper_doi               10.1039/b303470d
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C28.5 H35 N10 O14.5'
_chemical_formula_weight         749.66
_chemical_name_common            janaB
_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                92.796(3)
_cell_angle_beta                 92.386(3)
_cell_angle_gamma                101.263(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1875(12)
_cell_length_b                   13.3925(19)
_cell_length_c                   15.778(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1692.4(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       '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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7904
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.9822
_exptl_absorpt_correction_T_min  0.9648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.001(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         4854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1562P)^2^+0.2677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2435
_reflns_number_gt                3206
_reflns_number_total             4854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303470d.txt
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C28.50 H35 N10 O14.50'
_cod_database_code               7050594