Diaquabis[μ~2~-3-(1<i>H</i>-imidazol-5-yl)-2-(3-iminopropionamido)propionato-κ^4^<i>N</i>:<i>N</i>',<i>N</i>'',<i>O</i>]dicopper(II) dihydrate
Shen, Jie; Li, Yi-Zhi; Zhang, Dong-Mei; Chen, Jun-Hui; Acta Crystallographica Section E 63 (2007) m2569–m2570; doi:10.1107/S160053680704473X

data_2215563
_publ_section_title
;Diaquabis[\m~2~-3-(1<i>H</i>-imidazol-5-yl)-2-(3-iminopropionamido)propionato-\k^4^<i>N</i>:<i>N</i>',<i>N</i>'',<i>O</i>]dicopper(II)
 dihydrate
;
_journal_coeditor_code           IS2204
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2569
_journal_page_last               m2570
_journal_paper_doi               10.1107/S160053680704473X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C9 H10 N4 O3)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C18 H24 Cu2 N8 O8, 2(H2 O)'
_chemical_formula_sum            'C18 H28 Cu2 N8 O10'
_chemical_formula_weight         643.56
_chemical_name_systematic
;
 Diaquabis[\m2-3-(1H-imidazol-5-yl)-2-(3-iminopropionamido)propionato-
\k4N:N',N'',O]dicopper(II) dihydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.322(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   14.598(9)
_cell_length_b                   8.627(5)
_cell_length_c                   30.508(19)
_cell_measurement_reflns_used    2360
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.74
_cell_volume                     3842(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            10436
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.728
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.768
_refine_ls_abs_structure_details 'Flack (1983), 2717 Friedel pairs'
_refine_ls_abs_structure_Flack   0.020(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         6743
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0545P)^2^+1.22P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                5342
_reflns_number_total             6743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            is2204.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'C 2y '
_cod_original_sg_symbol_H-M      'C2   '
_cod_database_code               2215563
_cod_database_fobs_code          2215563