Diaquabis(1<i>H</i>-imidazole-4,5-dicarboxylato-κ<i>N</i>^3^)cobalt(II) <i>N,N</i>-dimethylformamide disolvate
Hong-Ping Xiao; Xin-Hua Li; Qian Shi; Acta Crystallographica Section E 60 (2004) m1519–m1521; doi:10.1107/S1600536804023311

data_2204387
_publ_section_title
;
 Diaquabis(1<i>H</i>-imidazole-4,5-dicarboxylato-\k<i>N</i>^3^)cobalt(II)
 <i>N,N</i>-dimethylformamide disolvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1519
_journal_page_last               m1521
_journal_paper_doi               10.1107/S1600536804023311
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co (C5 H3 O4)2 (H2 O)2], 2C3 H7N O'
_chemical_formula_moiety         'C10 H10 Co N4 O10, 2C3 H7 N O'
_chemical_formula_sum            'C16 H24 Co N6 O12'
_chemical_formula_weight         551.34
_chemical_name_systematic
;
Diaquabis(1H-imidazole-4,5-dicarboxylato-\kN^3^)cobalt(II)
N,N-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                87.093(2)
_cell_angle_beta                 77.229(2)
_cell_angle_gamma                87.885(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9316(9)
_cell_length_b                   9.1453(11)
_cell_length_c                   9.3055(11)
_cell_measurement_reflns_used    985
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.25
_cell_volume                     574.36(12)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX 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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4178
_diffrn_reflns_theta_full        25.22
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         2.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.9372
_exptl_absorpt_correction_T_min  0.8465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             285
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2039
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0511
_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^)+(0.054P)^2^+0.2338P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                1618
_reflns_number_total             2039
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6008.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               2204387
_cod_database_fobs_code          2204387