Diaquabis(5-carboxy-2-propyl-1<i>H</i>-imidazole-4-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)cadmium <i>N</i>,<i>N</i>-dimethylformamide disolvate
Tong, Shao-Wei; Li, Shi-Jie; Song, Wen-Dong; Miao, Dong-Liang; An, Jing-Bo; Acta Crystallographica Section E 67 (2011) m1870–m1871; doi:10.1107/S1600536811050264

data_2232887
_publ_section_title
;
 Diaquabis(5-carboxy-2-propyl-1<i>H</i>-imidazole-4-carboxylato-\k^2^<i>N</i>^3^,<i>O</i>^4^)cadmium
 <i>N</i>,<i>N</i>-dimethylformamide disolvate
;
_journal_coeditor_code           PK2369
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1870
_journal_page_last               m1871
_journal_paper_doi               10.1107/S1600536811050264
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C8 H9 N2 O4)2 (H2 O)2], 2C3 H7 N O'
_chemical_formula_moiety         'C16 H22 Cd N4 O10, 2(C3 H7 N O)'
_chemical_formula_sum            'C22 H36 Cd N6 O12'
_chemical_formula_weight         688.97
_chemical_name_systematic
;
Diaquabis(5-carboxy-2-propyl-1<i>H</i>-imidazole-4-carboxylato-
\k^2^<i>N</i>^3^,<i>O</i>^4^)cadmium <i>N</i>,<i>N</i>-dimethylformamide
disolvate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6040(14)
_cell_length_b                   9.8516(8)
_cell_length_c                   18.4154(16)
_cell_measurement_reflns_used    3600
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1.36
_cell_volume                     3012.3(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_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      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       '\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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16187
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.392
_refine_ls_abs_structure_details 'Flack (1983), 1285 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         4421
_refine_ls_number_restraints     233
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0200P)^2^+3.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                3111
_reflns_number_total             4421
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2369.cif
_cod_data_source_block           I
_cod_database_code               2232887
_cod_database_fobs_code          2232887