[μ-5,11-Bis(dimethylethyleneamino)-2,8-dimethyl-1,4,5,6,7,10,11,12-octahydroimidazo[4,5-<i>h</i>]imidazo[4,5-<i>c</i>][1,6]diazecine]bis[aquasulfatocopper(II)] hexahydrate: a dinuclear copper sulfate complex based on a diazecine ligand
Gasque, Laura; Mijangos, Edgar; Ortiz-Frade, Luis; Acta Crystallographica Section E 61 (2005) m673–m676; doi:10.1107/S1600536805006896

data_2205608
_publ_section_title
;[\m-5,11-Bis(dimethylethyleneamino)-2,8-dimethyl-1,4,5,6,7,10,11,12-octahydroimidazo[4,5-<i>h</i>]imidazo[4,5-<i>c</i>][1,6]diazecine]bis[aquasulfatocopper(II)]
 hexahydrate: a dinuclear copper sulfate complex based on a diazecine ligand
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m673
_journal_page_last               m676
_journal_paper_doi               10.1107/S1600536805006896
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu2 (S O4)2 (C20 H36 N8) (H2 O)2] , 6H2 O'
_chemical_formula_moiety         'C20 H40 Cu2 N8 O10 S2 , 6H2 O'
_chemical_formula_sum            'C20 H52 Cu2 N8 O16 S2'
_chemical_formula_weight         851.9
_chemical_name_systematic
;\m-[2,8-Dimethyl-5,11-bis(dimethylethyleneamine)-1,4,5,6,7,10,11,12-
octahydroimidazo[4,5-h]imidazo[4,5-c][1,6]diazecine]bis[aquasulfatocopper(II)]
hexahydrate
;
_space_group_IT_number           2
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                103.600(10)
_cell_angle_beta                 93.360(10)
_cell_angle_gamma                108.750(10)
_cell_formula_units_Z            1
_cell_length_a                   6.902(2)
_cell_length_b                   9.036(2)
_cell_length_c                   15.164(4)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.573
_cell_measurement_theta_min      4.95
_cell_volume                     861.1(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6105
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1.4
_diffrn_standards_decay_%        6.32
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4960
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0609
_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^)+(0.0626P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                2931
_reflns_number_total             4960
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk6042.cif
_cod_data_source_block           I
_cod_database_code               2205608
_cod_database_fobs_code          2205608