Diaquabis(5-carboxy-2-propyl-1<i>H</i>-imidazole-4-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)cobalt(II) 3.5-hydrate
Li, Shi-Jie; Miao, Dong-Liang; Song, Wen-Dong; Tong, Shao-Wei; An, Jing-Bo; Acta Crystallographica Section E 67 (2011) m106–m107; doi:10.1107/S1600536810052785

data_2228673
_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^)cobalt(II)
 3.5-hydrate
;
_journal_coeditor_code           BT5437
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m106
_journal_page_last               m107
_journal_paper_doi               10.1107/S1600536810052785
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C8 H9 N2 O4)2 (H2 O)2], 3.5H2 O'
_chemical_formula_moiety         'C16 H22 Co N4 O10, 3.5(H2 O)'
_chemical_formula_sum            'C16 H29 Co N4 O13.5'
_chemical_formula_weight         552.36
_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^)cobalt(II) 3.5-hydrate
;
_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                82.3710(10)
_cell_angle_beta                 83.7430(10)
_cell_angle_gamma                87.330(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4050(10)
_cell_length_b                   10.6131(11)
_cell_length_c                   11.2529(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                     1223.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6529
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.9479
_exptl_absorpt_correction_T_min  0.8734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4249
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0305P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                2522
_reflns_number_total             4249
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5437.cif
_cod_data_source_block           I
_cod_database_code               2228673
_cod_database_fobs_code          2228673