Tetraaquabis(1,3-di-4-pyridylpropane-κ<i>N</i>)cobalt(II) bis(4-aminonaphthalene-1-sulfonate)
Mi, Li-Wei; Han, Min-Le; Xiao, Wei-Feng; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2353–m2353; doi:10.1107/S1600536807039633

data_2215025
_publ_section_title
;
 Tetraaquabis(1,3-di-4-pyridylpropane-\k<i>N</i>)cobalt(II)
 bis(4-aminonaphthalene-1-sulfonate)
;
_journal_coeditor_code           BT2475
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2353
_journal_page_last               m2353
_journal_paper_doi               10.1107/S1600536807039633
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C13 H14 N2)2 (H2 O)4] (C10 H8 N O3 S)2'
_chemical_formula_moiety         'C26 H36 Co N4 O4 2+, 2(C10 H8 N O3 S -)'
_chemical_formula_sum            'C46 H52 Co N6 O10 S2'
_chemical_formula_weight         971.99
_chemical_name_systematic
;
Tetraaquabis(1,3-di-4-pyridylpropane-\kN)cobalt(II)
bis(4-aminonaphthalene-1-sulfonate)
;
_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                 104.6250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7790(6)
_cell_length_b                   16.2610(10)
_cell_length_c                   15.3750(10)
_cell_measurement_reflns_used    743
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.5
_cell_volume                     2365.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX II 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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16557
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5383
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0499P)^2^+0.4354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                4524
_reflns_number_total             5383
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2475.cif
_cod_data_source_block           I
_cod_original_cell_volume        2365.6(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215025
_cod_database_fobs_code          2215025