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_7050596
_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            'C15 H28 Cl2 N4 O Zn'
_chemical_formula_weight         416.68
_space_group_IT_number           2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-05-26T18:00:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.2020(11)
_cell_angle_beta                 95.2080(11)
_cell_angle_gamma                92.8280(13)
_cell_formula_units_Z            2
_cell_length_a                   7.1050(2)
_cell_length_b                   11.2190(3)
_cell_length_c                   12.2640(4)
_cell_measurement_temperature    293(2)
_cell_volume                     961.66(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0358
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6918
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             436
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.86
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_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          0.1062
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                3514
_reflns_number_total             4363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303470d.txt
_cod_data_source_block           ob232
_cod_database_code               7050596