(<i>N</i>-{[4-(1,3-Benzothiazol-2-yl)anilino]carbonylmethyl-κ<i>O</i>}iminodiacetato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II) pentahydrate
Lin, Guo-Wu; Wang, Yue; Lu, Tao; Acta Crystallographica Section C 64 (2008) m179–m181; doi:10.1107/S0108270108006306

data_2016571
_publ_section_title
;(<i>N</i>-{[4-(1,3-Benzothiazol-2-yl)anilino]carbonylmethyl-\k<i>O</i>}iminodiacetato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
 pentahydrate
;
_journal_coeditor_code           SQ3122
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m179
_journal_page_last               m181
_journal_paper_doi               10.1107/S0108270108006306
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C19 H15 N3 O5 S) (C12 H8 N2)] , 5H2 O'
_chemical_formula_moiety         'C31 H23 Co N5 O5 S , 5H2 O'
_chemical_formula_sum            'C31 H33 Co N5 O10 S'
_chemical_formula_weight         726.62
_chemical_name_systematic
;
(N-{[4-(1,3-Benzothiazol-2-yl)anilino]carbonylmethyl-\kO}iminodiacetato-
\k^3^O,N,O')(1,10-phenanthroline-\k^2^N,N')cobalt(II) pentahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.661(2)
_cell_angle_beta                 102.770(2)
_cell_angle_gamma                97.389(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9990(7)
_cell_length_b                   12.7766(7)
_cell_length_c                   14.0652(8)
_cell_measurement_reflns_used    13624
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1559.38(17)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC & Rigaku, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC & Rigaku, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15300
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             754.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7094
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0704P)^2^+0.1918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                6151
_reflns_number_total             7094
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            sq3122.cif
_cod_data_source_block           I
_cod_original_cell_volume        1559.39(17)
_cod_database_code               2016571
_cod_database_fobs_code          2016571