[μ-2,8-Dimethyl-1,4,5,6,7,10,11,12-octahydrodiimidazo[4,5-<i>h</i>;4',5'-<i>c</i>][1,6]diazecine-5,11-diacetato]bis[diaquanitratocopper(II)] trihydrate
Luna-Ramírez, Karen S.; Bernès, Sylvain; Gasque, Laura; Acta Crystallographica Section E 64 (2008) m1135–m1136; doi:10.1107/S1600536808023969

data_2219370
_publ_section_title
;[\m-2,8-Dimethyl-1,4,5,6,7,10,11,12-octahydrodiimidazo[4,5-<i>h</i>;4',5'-<i>c</i>][1,6]diazecine-5,11-diacetato]bis[diaquanitratocopper(II)]
 trihydrate
;
_journal_coeditor_code           HY2146
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1135
_journal_page_last               m1136
_journal_paper_doi               10.1107/S1600536808023969
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 (C16 H20 N6 O4) (N O3)2 (H2 O)4], 3H2 O'
_chemical_formula_moiety         'C16 H28 Cu2 N8 O14, 3(H2 O)'
_chemical_formula_sum            'C16 H34 Cu2 N8 O17'
_chemical_formula_weight         737.59
_chemical_name_systematic
;[\m-2,8-Dimethyl-1,4,5,6,7,10,11,12-octahydrodiimidazo\[4,5-<i>h</i>;4',5'-
<i>c</i>][1,6]diazecine-5,11-diacetato]bis[diaquanitratocopper(II)]
 trihydrate
;
_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           SHELXL-97
_cell_angle_alpha                91.802(10)
_cell_angle_beta                 93.479(9)
_cell_angle_gamma                114.023(11)
_cell_formula_units_Z            2
_cell_length_a                   7.7983(9)
_cell_length_b                   8.7523(11)
_cell_length_c                   22.509(2)
_cell_measurement_reflns_used    74
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      3.77
_cell_volume                     1398.0(3)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2\q/\w
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12145
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.477
_refine_ls_extinction_coef       0.0028(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6396
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+0.6951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                5139
_reflns_number_total             6396
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2146.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2219370
_cod_database_fobs_code          2219370