Diaquabis(4-carboxy-2-propyl-1<i>H</i>-imidazole-5-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)cobalt(II) <i>N</i>,<i>N</i>-dimethylformamide disolvate
Li, Shi-Jie; Ji, Li-Li; Song, Wen-Dong; Hu, Shi-Wei; Qin, Pei-Wen; Acta Crystallographica Section E 66 (2010) m1443–m1444; doi:10.1107/S1600536810042054

data_2227721
_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^)cobalt(II)
 <i>N</i>,<i>N</i>-dimethylformamide disolvate
;
_journal_coeditor_code           JH2216
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1443
_journal_page_last               m1444
_journal_paper_doi               10.1107/S1600536810042054
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C8 H9 N2 O4)2 (H2 O)2], 2C3 H7 NO'
_chemical_formula_sum            'C22 H36 Co N6 O12'
_chemical_formula_weight         635.50
_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^)cobalt(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                76.9300(10)
_cell_angle_beta                 87.564(2)
_cell_angle_gamma                68.8570(10)
_cell_formula_units_Z            1
_cell_length_a                   7.3325(7)
_cell_length_b                   9.3300(10)
_cell_length_c                   11.2255(12)
_cell_measurement_reflns_used    1702
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.449
_cell_volume                     697.06(12)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3602
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.9220
_exptl_absorpt_correction_T_min  0.8308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             333
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.516
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+0.0702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                1785
_reflns_number_total             2393
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2216.cif
_cod_data_source_block           I
_cod_database_code               2227721
_cod_database_fobs_code          2227721