Bis(μ-<i>N</i>,<i>N</i>'-di-4-pyridylpyridine-2,6-diamine)bis[dimethacrylatocobalt(II)] dihydrate
Wang, Liang-Gui; Peng, Ai-Hua; Acta Crystallographica Section E 64 (2008) m1579–; doi:10.1107/S1600536808037847

data_2220146
_publ_section_title
;Bis(\m-<i>N</i>,<i>N</i>'-di-4-pyridylpyridine-2,6-diamine)bis[dimethacrylatocobalt(II)]
 dihydrate
;
_journal_coeditor_code           DN2402
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1579
_journal_paper_doi               10.1107/S1600536808037847
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co2 (C4 H5 O2)4 (C15 H13 N5)2], 2H2 O'
_chemical_formula_moiety         'C46 H46 Co2 N10 O8, 2(H2 O)'
_chemical_formula_sum            'C46 H50 Co2 N10 O10'
_chemical_formula_weight         1020.82
_chemical_name_systematic
;
Bis(\m-N,N'-di-4-pyridylpyridine-2,6-diamine)bis[dimethacrylatocobalt(II)]
dihydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.848(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.852(3)
_cell_length_b                   17.425(3)
_cell_length_c                   16.206(2)
_cell_measurement_reflns_used    4289
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      1.68
_cell_volume                     4756.4(13)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'APEX2 (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11993
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.68
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.8873
_exptl_absorpt_correction_T_min  0.8142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+1.1663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                3333
_reflns_number_total             4289
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2402.cif
_cod_data_source_block           I
_cod_original_cell_volume        4756.6(12)
_cod_original_sg_symbol_H-M      'C  2/c'
_cod_database_code               2220146
_cod_database_fobs_code          2220146