[μ-2,8-Dimethyl-5,11-bis(dimethylaminoethyl)-1,4,5,6,7,10,11,12-octahydrodiimidazo[4,5-<i>h</i>;4,5-<i>c</i>][1,6]diazecine]bis[aquacopper(II)] diacetate hexahydrate
Gasque, Laura; Olguín, Juan; Bernès, Sylvain; Acta Crystallographica Section E 61 (2005) m274–m276; doi:10.1107/S1600536805000206

data_2205064
_publ_section_title
;[\m-2,8-Dimethyl-5,11-bis(dimethylaminoethyl)-1,4,5,6,7,10,11,12-octahydrodiimidazo[4,5-<i>h</i>;4,5-<i>c</i>][1,6]diazecine]bis[aquacopper(II)]
 diacetate hexahydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m274
_journal_page_last               m276
_journal_paper_doi               10.1107/S1600536805000206
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cu2 (C2 H3 O2)2 (C20 H36 N8) (H2 O)2] (C2 H3 O2)2 , 6H2 O'
_chemical_formula_moiety         'C24 H46 Cu2 N8 O6 2+ , 2C2 H3 O2 - , 6H2 O'
_chemical_formula_sum            'C28 H64 Cu2 N8 O16'
_chemical_formula_weight         895.95
_chemical_name_systematic
;
[\m-2,8-Dimethyl-5,11-bis(dimethylaminoethyl)-1,4,5,6,7,10,11,12-
octahydrodiimidazo[4,5-h;4,5-c][1,6]diazecine]bis[aquacopper(II)] diacetate
hexahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   'difmap (O-H) and geom (others)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 108.863(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.562(3)
_cell_length_b                   6.5271(5)
_cell_length_c                   28.881(4)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      13.75
_cell_measurement_theta_min      4.11
_cell_volume                     4203.1(9)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus and MERCURY (CCDC, 2004)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1998)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker 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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            11427
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'irregular lump'
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.398
_refine_ls_extinction_coef       0.0045(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL-Plus (Sheldrick, 1998)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         5582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0522P)^2^+2.3286P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                4720
_reflns_number_total             5582
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6133.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4203.1(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2205064
_cod_database_fobs_code          2205064