(2-Aminoethanesulfonato-κ^2^<i>N</i>,<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II) perchlorate monohydrate
Cai, Jin-Hua; Jiang, Yi-Min; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) m3059–m3061; doi:10.1107/S1600536806041584

data_2211023
_publ_section_title
;(2-Aminoethanesulfonato-\k^2^<i>N</i>,<i>O</i>)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
 perchlorate monohydrate
;
_journal_coeditor_code           HB2164
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3059
_journal_page_last               m3061
_journal_paper_doi               10.1107/S1600536806041584
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Co (C2 H6 N O3 S) (C12 H8 N2)2 ] Cl O4, H2 O'
_chemical_formula_moiety         'C26 H22 Co N5 O3 S +, Cl O4 -, H2 O'
_chemical_formula_sum            'C26 H24 Cl Co N5 O8 S'
_chemical_formula_weight         660.94
_chemical_name_systematic
;
(2-Aminoethanesulfonate-\k^2^N,O)bis(1,10-phenanthroline-
\k^2^N,N')cobalt(II) perchlorate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 113.346(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.737(4)
_cell_length_b                   12.494(2)
_cell_length_c                   22.115(4)
_cell_measurement_reflns_used    15548
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.9
_cell_volume                     5514.3(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  SHELXL97
_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  'Rigaku Mercury area-detector'
_diffrn_measurement_method       \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  0.037
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34443
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.9
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         9720
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.16
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.050
_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^)+(0.0568P)^2^+9.8438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.125
_refine_ls_wR_factor_ref         0.131
_reflns_number_gt                8671
_reflns_number_total             9720
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2164.cif
_cod_data_source_block           I
_cod_original_cell_volume        5514(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211023
_cod_database_fobs_code          2211023