Poly[[bis{μ~2~-1,2-bis[(1<i>H</i>-imidazol-1-yl)methyl]benzene}(μ~4~-9,10-dioxo-9,10-dihydroanthracene-1,4,5,8-tetracarboxylato)dicobalt(II)] dihydrate]
Sheng, Xiao-Li; Xu, Duo-Hui; Cai, Bin; Liu, Jian-Lan; Acta Crystallographica Section E 69 (2013) m136–; doi:10.1107/S160053681202716X

data_2237504
_publ_section_title
;
 Poly[[bis{\m~2~-1,2-bis[(1<i>H</i>-imidazol-1-yl)methyl]benzene}(\m~4~-9,10-dioxo-9,10-dihydroanthracene-1,4,5,8-tetracarboxylato)dicobalt(II)]
 dihydrate]
;
_journal_coeditor_code           IM2380
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m136
_journal_paper_doi               10.1107/S160053681202716X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co2 (C18 H4 O10) (C14 H14 N4)2], H2 O'
_chemical_formula_moiety         'C46 H32 Co2 N8 O10, 2(H2 O)'
_chemical_formula_sum            'C46 H36 Co2 N8 O12'
_chemical_formula_weight         1010.68
_chemical_name_systematic
;
Poly[[bis{\m~2~-1,2-bis[(1<i>H</i>-imidazol-1-yl)methyl]benzene}(\m~4~-
9,10-dioxo-9,10-dihydroanthracene-1,4,5,8-tetracarboxylato)dicobalt(II)]
monohydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.095(7)
_cell_angle_beta                 102.454(6)
_cell_angle_gamma                106.551(6)
_cell_formula_units_Z            1
_cell_length_a                   9.561(4)
_cell_length_b                   10.594(5)
_cell_length_c                   12.436(5)
_cell_measurement_reflns_used    5133
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.24
_cell_volume                     1090.7(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10020
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.8008
_exptl_absorpt_correction_T_min  0.7167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'red '
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block '
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         3787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0366P)^2^+0.4627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                3411
_reflns_number_total             3787
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2380.cif
_cod_data_source_block           I
_cod_database_code               2237504
_cod_database_fobs_code          2237504