Triaquabis[bis(3,5-dimethyl-1,2,4-triazol-1-yl)methane-κ<i>N</i>^4^]copper(II) bis(perchlorate)
Xiang, Qun; Cheng, Yu; Ling, Yun; Zhang, Lei; Shi, Li-Yi; Acta Crystallographica Section E 62 (2006) m3462–m3464; doi:10.1107/S1600536806048318

data_2211351
_publ_section_title
;Triaquabis[bis(3,5-dimethyl-1,2,4-triazol-1-yl)methane-\k<i>N</i>^4^]copper(II)
 bis(perchlorate)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3462
_journal_page_last               m3464
_journal_paper_doi               10.1107/S1600536806048318
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C9 H14 N6)2 (H2 O)3]2+, 2Cl O4-'
_chemical_formula_moiety         'C18 H34 Cu N12 O3, 2Cl O4'
_chemical_formula_sum            'C18 H34 Cl2 Cu N12 O11'
_chemical_formula_weight         729.01
_chemical_name_systematic
;
Triaqua-bis[bis(3,5-dimethyl-1,2,4-triazol-1-yl)methane]-
copper(II) bis(perchlorate)
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                   9.2157(3)
_cell_length_b                   9.2157(3)
_cell_length_c                   37.458(3)
_cell_measurement_reflns_used    4719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.56
_cell_measurement_theta_min      2.28
_cell_volume                     3181.3(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            17426
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.350
_refine_ls_abs_structure_details 'Flack (1983), 1078 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2815
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0631P)^2^+2.3565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                2581
_reflns_number_total             2815
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2135.cif
_cod_data_source_block           I
_cod_original_cell_volume        3181.2(3)
_cod_original_sg_symbol_Hall     P_4abw_2nw
_cod_database_code               2211351
_cod_database_fobs_code          2211351