Bis[bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(carbonato-κ^2^<i>O</i>,<i>O</i>')cobalt(III)] 2-{4-[(carboxylatomethyl)carbamoyl]benzamido}acetate hexahydrate
Pook, Niels-Patrick; Gjikaj, Mimoza; Adam, Arnold; Acta Crystallographica Section E 70 (2014) m160–m161; doi:10.1107/S160053681400631X

data_2239300
_publ_section_title
;
 Bis[bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(carbonato-\k^2^<i>O</i>,<i>O</i>')cobalt(III)]
 2-{4-[(carboxylatomethyl)carbamoyl]benzamido}acetate hexahydrate
;
_journal_coeditor_code           WM5010
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m160
_journal_page_last               m161
_journal_paper_doi               10.1107/S160053681400631X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Co (C O3) (C10 H8 N2)2]2 (C12 H10 N2 O6), 6H2 O'
_chemical_formula_moiety
'2(C21 H16 Co N4 O3 +), C12 H10 N2 O6 2-, 6(H2 O)'
_chemical_formula_sum            'C54 H54 Co2 N10 O18'
_chemical_formula_weight         1248.94
_chemical_name_systematic
;Bis[bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(carbonato-\k^2^<i>O</i>,<i>O</i>')cobalt(III)]
2-{4-[(carboxylatomethyl)carbamoyl]benzamido}acetate hexahydrate
;
_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           Shelx-1997
_cell_angle_alpha                118.119(9)
_cell_angle_beta                 93.936(10)
_cell_angle_gamma                101.840(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2198(13)
_cell_length_b                   12.1702(15)
_cell_length_c                   12.4767(15)
_cell_measurement_reflns_used    5094
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      0.985
_cell_volume                     1314.7(3)
_computing_cell_refinement       'X-AREA (Stoe, 2008)'
_computing_data_collection       'X-AREA (Stoe, 2008)'
_computing_data_reduction        'X-AREA (Stoe, 2008)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Stoe IPDS 2'
_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  0.0879
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14081
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.8508
_exptl_absorpt_correction_T_min  0.8014
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(<i>X-AREA</i>; Stoe, 2008)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.714
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0507P)^2^+0.6944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                4333
_reflns_number_total             5094
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5010sup1.cif
_cod_data_source_block           I
_cod_database_code               2239300
_cod_database_fobs_code          2239300