<i>catena</i>-Poly[[[(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')cobalt(II)]-μ-(<i>E</i>)-3,3'-(but-2-ene-2,3-diyl)dibenzoato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''] hemihydrate]
Li, Zong-Sheng; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m1546–; doi:10.1107/S1600536811041699

data_2232184
_publ_section_title
;
 <i>catena</i>-Poly[[[(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')cobalt(II)]-\m-(<i>E</i>)-3,3'-(but-2-ene-2,3-diyl)dibenzoato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''']
 hemihydrate]
;
_journal_coeditor_code           BT5671
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1546
_journal_paper_doi               10.1107/S1600536811041699
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C18 H14 O4) (C10 H8 N2)], 0.5H2 O'
_chemical_formula_moiety         'C28 H22 Co N2 O4, 0.5H2 O'
_chemical_formula_sum            'C28 H23 Co N2 O4.5'
_chemical_formula_weight         518.41
_chemical_name_systematic
;
<i>catena</i>-Poly[[[(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')cobalt(II)]-
\m-(<i>E</i>)-3,3'-(but-2-ene-2,3-diyl)dibenzoato-
\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''] hemihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.845(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7028(9)
_cell_length_b                   19.872(2)
_cell_length_c                   14.5181(14)
_cell_measurement_reflns_used    2090
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.05
_cell_measurement_theta_min      2.58
_cell_volume                     2487.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14695
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.9645
_exptl_absorpt_correction_T_min  0.8220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5667
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0535P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                3153
_reflns_number_total             5667
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5671.cif
_cod_data_source_block           I
_cod_original_cell_volume        2487.2(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C28 H23 Co N2 O4.50'
_cod_database_code               2232184
_cod_database_fobs_code          2232184