Macrocyclic mononuclear Ni(II) and macroacyclic tetranuclear Cu(II) complexes: Dimerization of binuclear Cu(II) complexes with help of perchlorate anions
Golbedaghi, Reza; Fausto, Rui; Salehzadeh, Sadegh; Tofani, Manijeh; Safaraabadi, Soraya; Inorganica Chimica Acta 480 (2018) 27–32; doi:10.1016/j.ica.2018.05.005

data_1563995
_publ_section_title
;
 Macrocyclic mononuclear Ni(II) and macroacyclic tetranuclear Cu(II)
 complexes: Dimerization of binuclear Cu(II) complexes with help of
 perchlorate anions
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              27
_journal_page_last               32
_journal_paper_doi               10.1016/j.ica.2018.05.005
_journal_volume                  480
_journal_year                    2018
_chemical_formula_moiety         'C46 H56 Cl4 Cu4 N4 O26'
_chemical_formula_sum            'C46 H56 Cl4 Cu4 N4 O26'
_chemical_formula_weight         1476.95
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                70.61(3)
_cell_angle_beta                 86.78(3)
_cell_angle_gamma                62.19(3)
_cell_formula_units_Z            1
_cell_length_a                   11.120(2)
_cell_length_b                   11.767(2)
_cell_length_c                   12.549(3)
_cell_measurement_reflns_used    4744
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.14
_cell_volume                     1360.4(7)
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.1561
_diffrn_reflns_av_sigmaI/netI    0.2651
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9704
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.832
_exptl_absorpt_correction_T_max  0.8380
_exptl_absorpt_correction_T_min  0.7707
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.003
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4744
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.2126
_refine_ls_R_factor_gt           0.0980
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1358P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2189
_refine_ls_wR_factor_ref         0.2789
_reflns_number_gt                1935
_reflns_number_total             4744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2018-480-27.cif
_cod_data_source_block           khd235b
_cod_database_code               1563995