Poly[[diaqua[μ~5~-(<i>R</i>,<i>S</i>)-2-({2-[(1,2-dicarboxylatoethyl)amino]ethyl}amino)butanedioato]cobaltate(III)sodium] dihydrate]
Trunova, Olena K.; Dudko, Anatolij V.; Makotryk, Tamara O.; Osadcha, Olena V.; Pekhnyo, Vasily I.; Shovkova, Ganna V.; Acta Crystallographica Section E 67 (2011) m1547–m1548; doi:10.1107/S160053681104013X

data_2232378
_publ_section_title
;
 Poly[[diaqua[\m~5~-(<i>R</i>,<i>S</i>)-2-({2-[(1,2-dicarboxylatoethyl)amino]ethyl}amino)butanedioato]cobaltate(III)sodium]
 dihydrate]
;
_journal_coeditor_code           LH5329
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1547
_journal_page_last               m1548
_journal_paper_doi               10.1107/S160053681104013X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co Na (C10 H12 N2 O8) (H2 O)2]2, 4H2 O'
_chemical_formula_moiety         'C20 H32 Co2 N4 Na2 O20, 4(H2 O)'
_chemical_formula_sum            'C20 H40 Co2 N4 Na2 O24'
_chemical_formula_weight         884.40
_chemical_name_systematic
;
Poly[[diaqua[\m~5~-(<i>R</i>,<i>S</i>)-2-({2-[(1,2-
dicarboxylatoethyl)amino]ethyl}amino)butanedioate]cobaltate(III)sodium]
dihydrate]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   10.0207(2)
_cell_length_b                   15.6475(2)
_cell_length_c                   20.3837(4)
_cell_measurement_reflns_used    4049
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.60
_cell_volume                     3196.14(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2010)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11219
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  0.8625
_exptl_absorpt_correction_T_min  0.7055
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3161
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0324P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                2549
_reflns_number_total             3161
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5329.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C10 H20 Co N2 Na O12'
_cod_original_formula_weight         442.20
_cod_original_formula_moiety         'C10 H16 Co N2 Na O10, 2(H2 O)'
_cod_original_formula_iupac          '[Co Na (C10 H12 N2 O8) (H2 O)2], 2H2 O'
_cod_original_formula_units_Z            8
_cod_database_code               2232378
_cod_database_fobs_code          2232378