Diaquabis(4-carboxy-2-propyl-1<i>H</i>-imidazole-5-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)copper(II) <i>N</i>,<i>N</i>-dimethylformamide disolvate
He, Lan-Zhen; Li, Shi-Jie; Song, Wen-Dong; Miao, Dong-Liang; Acta Crystallographica Section E 66 (2010) m896–; doi:10.1107/S1600536810025249

data_2226931
_publ_section_title
;
 Diaquabis(4-carboxy-2-propyl-1<i>H</i>-imidazole-5-carboxylato-\k^2^<i>N</i>^3^,<i>O</i>^4^)copper(II)
 <i>N</i>,<i>N</i>-dimethylformamide disolvate
;
_journal_coeditor_code           HY2320
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m896
_journal_paper_doi               10.1107/S1600536810025249
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C8 H9 N2 O4)2 (H2 O)2], 2C3 H7 N O'
_chemical_formula_moiety         'C16 H22 Cu N4 O10, 2(C3 H7 N O)'
_chemical_formula_sum            'C22 H36 Cu N6 O12'
_chemical_formula_weight         640.11
_chemical_name_systematic
;
Diaquabis(4-carboxy-2-propyl-1<i>H</i>-imidazole-5-carboxylato-
\k^2^<i>N</i>^3^,<i>O</i>^4^)copper(II) <i>N</i>,<i>N</i>-dimethylformamide
disolvate
;
_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                75.2640(10)
_cell_angle_beta                 87.305(2)
_cell_angle_gamma                68.4160(10)
_cell_formula_units_Z            1
_cell_length_a                   7.2831(8)
_cell_length_b                   9.2500(10)
_cell_length_c                   11.3329(13)
_cell_measurement_reflns_used    1702
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.449
_cell_volume                     685.67(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3603
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.8522
_exptl_absorpt_correction_T_min  0.7683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             335
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0414P)^2^+0.5480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                2011
_reflns_number_total             2385
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2320.cif
_cod_data_source_block           I
_cod_original_cell_volume        685.68(13)
_cod_database_code               2226931
_cod_database_fobs_code          2226931