Diaqua[μ-11,23-di-<i>tert</i>-butyl-3,7,15,19-tetraazatricyclo[19.3.1.1^9,13^]tetracosa-1(25),2,6,9,11,13(26),14,19,21,23-dodecaene-25,26-diolato-κ^4^<i>N</i>^3^,<i>N</i>^7^,<i>O</i>^25^,<i>O</i>^26^:κ^4^<i>N</i>^15^,<i>N</i>^19^,<i>O</i>^25^,<i>O</i>^26^]dicopper(II) bis(perchlorate)
Xu, Qiang; Wang, Zhaodong; He, Jiahong; Song, Zhongrong; Chen, Fengming; Meng, Jiangping; Hu, Chengbo; Acta Crystallographica Section E 68 (2012) m1060–m1061; doi:10.1107/S1600536812031248

data_2235814
_publ_section_title
;
 Diaqua[\m-11,23-di-<i>tert</i>-butyl-3,7,15,19-tetraazatricyclo[19.3.1.1^9,13^]tetracosa-1(25),2,6,9,11,13(26),14,19,21,23-dodecaene-25,26-diolato-\k^4^<i>N</i>^3^,<i>N</i>^7^,<i>O</i>^25^,<i>O</i>^26^:\k^4^<i>N</i>^15^,<i>N</i>^19^,<i>O</i>^25^,<i>O</i>^26^]dicopper(II)
 bis(perchlorate)
;
_journal_coeditor_code           GK2504
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1060
_journal_page_last               m1061
_journal_paper_doi               10.1107/S1600536812031248
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 (C30 H38 N4 O2) (H2 O)2] (Cl O4)2'
_chemical_formula_moiety         'C30 H42 Cu2 N4 O4 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C30 H42 Cl2 Cu2 N4 O12'
_chemical_formula_weight         848.66
_chemical_name_systematic
;Diaqua[\m-11,23-di-<i>tert</i>-butyl-3,7,15,19-tetraazatricyclo[19.3.1.1^9,13^]tetracosa-1(25),2,6,9,11,13(26),14,19,21,23-dodecaene-25,26-diolato-\k^4^<i>N</i>^3^<i>,N</i>^7^,<i>O</i>^25^,<i>O</i>^26^:\k^4^<i>N</i>^15^,<i>N</i>^19^,<i>O</i>^25^,<i>O</i>^26^]dicopper(II)
bis(perchlorate)
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9013(4)
_cell_length_b                   18.9013(4)
_cell_length_c                   9.9174(4)
_cell_measurement_reflns_used    7958
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.32
_cell_volume                     3543.08(18)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and 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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19006
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.417
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.333
_refine_ls_abs_structure_details 'Flack (1983), 1527 Friedel pairs'
_refine_ls_abs_structure_Flack   0.31(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3489
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0615P)^2^+4.6836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                2942
_reflns_number_total             3489
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2504.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P-42 n'
_cod_database_code               2235814
_cod_database_fobs_code          2235814