Tris(propionitrile-κ<i>N</i>)[1,4,7-tris(cyanomethyl)-1,4,7-triazacyclononane-κ^3^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^7^]copper(II) bis(perchlorate) dihydrate
Zhang, Zhong; Lu, Jianqi; Wu, Difeng; Acta Crystallographica Section E 66 (2010) m235–m236; doi:10.1107/S1600536810003211

data_2225095
_publ_section_title
;Tris(propionitrile-\k<i>N</i>)[1,4,7-tris(cyanomethyl)-1,4,7-triazacyclononane-\k^3^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^7^]copper(II)
 bis(perchlorate) dihydrate
;
_journal_coeditor_code           RK2185
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m235
_journal_page_last               m236
_journal_paper_doi               10.1107/S1600536810003211
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu (C3 H5 N)3 (C12 H18 N6)] (Cl O4)2, 2H2 O'
_chemical_formula_moiety         'C21 H33 Cu N9 2+, 2(Cl O4 -), 2(H2 O)'
_chemical_formula_sum            'C21 H37 Cl2 Cu N9 O10'
_chemical_formula_weight         710.05
_chemical_name_systematic
;Tris(propionitrile-\k<i>N</i>)[1,4,7-tris(cyanomethyl)-1,4,7-triazacyclononane-
\k^3^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^7^]copper(II)
 bis(perchlorate) dihydrate
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.962(2)
_cell_length_b                   9.962(2)
_cell_length_c                   61.623(18)
_cell_measurement_reflns_used    1799
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.92
_cell_measurement_theta_min      2.38
_cell_volume                     5296(2)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2002)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2002)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2002)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_number            9484
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2214
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.438
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0959P)^2^+1.4800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                1837
_reflns_number_total             2327
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2185.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2225095
_cod_database_fobs_code          2225095