Aquabis(1,2-ethanediamine-κ^2^<i>N,N</i>')hydroxidocobalt(III) naphthalene-1,5-disulfonate monohydrate
Ou, Guang-Chuan; Zhang, Min; Yuan, Xian-You; Seik Weng Ng; Acta Crystallographica Section E 63 (2007) m803–m805; doi:10.1107/S1600536807007027

data_2212453
_publ_section_title
;
 Aquabis(1,2-ethanediamine-\k^2^<i>N,N</i>')hydroxidocobalt(III)
 naphthalene-1,5-disulfonate monohydrate
;
_journal_coeditor_code           BI2130
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m803
_journal_page_last               m805
_journal_paper_doi               10.1107/S1600536807007027
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Co (C2 H8 N2)2 (O H) (H2 O)] (C10 H6 O6 S2) , H2O'
_chemical_formula_moiety         'C4 H19 Co N4 O2 2+ , C10 H6 O6 S2 2- , H2 O'
_chemical_formula_sum            'C14 H27 Co N4 O9 S2'
_chemical_formula_weight         518.45
_chemical_name_systematic
;
Aquabis(1,2-ethanediamine-\k^2^N,N')hydroxidocobalt(III)
naphthalene-1,5-disulfonate monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.0020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.017(2)
_cell_length_b                   11.0917(8)
_cell_length_c                   9.2140(7)
_cell_measurement_reflns_used    2369
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      3.0
_cell_volume                     2142.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'SHELXL97 and publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART 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  0.047
_diffrn_reflns_av_sigmaI/netI    0.046
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8917
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         1.9
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2336
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.040
_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^)+(0.0493P)^2^+2.9275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.092
_refine_ls_wR_factor_ref         0.105
_reflns_number_gt                1714
_reflns_number_total             2336
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2130.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2212453
_cod_database_fobs_code          2212453