A Chloro-Bridged Dinuclear Copper(II) Cationic Complex of a 15-Membered Tetraaza Macrocyclic Ligand
Gladkikh, O. P.; Curtis, N. F.; Acta Crystallographica Section C 52 (1996) 1418–1421; doi:10.1107/S0108270196002004

data_2005063
_publ_section_title
;
 A Chloro-Bridged Dinuclear Copper(II) Cationic Complex of a
 15-Membered Tetraaza Macrocyclic Ligand
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1418
_journal_page_last               1421
_journal_paper_doi               10.1107/S0108270196002004
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu2 Cl (Cl1 O4)2 (C17 H34 N4)2] (Cl O4)'
_chemical_formula_sum            'C17 H34 Cl2 Cu N4 O6'
_chemical_formula_weight         524.92
_chemical_name_systematic
;
\m-Chloro-bis-{([9R^*^,12R^*^]-6,8,8,13,13,15-hexamethyl-1,5,9,12-
tetraazacyclopentadeca-5,15(1)-diene-N^1^,N^5^,N^9^,N^12^)-
perchlorato)copper(II)} perchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 100.11(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.379(3)
_cell_length_b                   12.708(2)
_cell_length_c                   16.241(3)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    141(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2
_cell_volume                     2312.1(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XPMA (Zsolnai, 1994)'
_computing_publication_material  SHELX93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      141(2)
_diffrn_measurement_device       Siemens
_diffrn_measurement_method       \w
_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  0.0974
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3160
_diffrn_reflns_theta_max         24.01
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.616
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.009
_refine_ls_goodness_of_fit_obs   1.145
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         2668
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.013
_refine_ls_restrained_S_obs      1.151
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_obs          0.0560
_refine_ls_shift/esd_max         '-3.767 (for x of H12)'
_refine_ls_shift/esd_mean        0.280
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0927P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1567
_refine_ls_wR_factor_obs         0.1387
_reflns_number_observed          1740
_reflns_number_total             2668
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1060.cif
_cod_data_source_block           neil7
_cod_original_cell_volume        2312.1(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005063