<i>trans</i>-Tetraaquabis(1,3-di-4-pyridylpropane-κ<i>N</i>)cobalt(II) naphthalene-1,5-disulfonate monohydrate
Han, Ke-Fei; Chen, He-Yan; Wang, Zhong-Ming; Acta Crystallographica Section E 63 (2007) m1695–m1696; doi:10.1107/S1600536807023446

data_2213766
_publ_section_title
;
 <i>trans</i>-Tetraaquabis(1,3-di-4-pyridylpropane-\k<i>N</i>)cobalt(II)
 naphthalene-1,5-disulfonate monohydrate
;
_journal_coeditor_code           FJ2023
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1695
_journal_page_last               m1696
_journal_paper_doi               10.1107/S1600536807023446
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Co (C13 H14 N2)2 (H2 O)4](C10 H6 O6 S2), H2 O'
_chemical_formula_moiety
;
C26 H36 Co N4 O4 2+, C10 H6 O6 S2 2-, H2 O
;
_chemical_formula_sum            'C36 H44 Co N4 O11 S2'
_chemical_formula_weight         849.82
_chemical_name_systematic
;
<i>trans</i>-Tetraaquabis(1,3-di-4-pyridylpropane-\k<i>N</i>)cobalt(II)
naphthalene-1,5-disulfonate 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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.56(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.844(2)
_cell_length_b                   8.3912(17)
_cell_length_c                   20.035(4)
_cell_measurement_reflns_used    17625
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      1.73
_cell_volume                     1973.9(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku 2001)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 1997b) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL97 and WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-axis Rapid IP area-detector'
_diffrn_measurement_method       '\w Oscillation'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17625
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.8067
_exptl_absorpt_correction_T_min  0.7473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                3259
_reflns_number_total             4418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fj2023.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213766
_cod_database_fobs_code          2213766