Hydrogen-bonded supramolecule of <i>N</i>,<i>N</i>'-bis(4-pyridylmethyl)oxalamide and a zigzag chain structure of <i>catena</i>-poly[[[dichloridocobalt(II)]-μ-<i>N</i>,<i>N</i>'-bis(4-pyridylmethyl)oxalamide-κ^2^<i>N</i>^4^:<i>N</i>^4'^] hemihydrate]
Lee, Gene-Hsiang; Wang, Hsin-Ta; Acta Crystallographica Section C 63 (2007) m216–m219; doi:10.1107/S0108270107014527

data_2015930
_publ_section_title
;Hydrogen-bonded supramolecule of
 <i>N</i>,<i>N</i>'-bis(4-pyridylmethyl)oxalamide and a zigzag chain structure
 of
 <i>catena</i>-poly[[[dichloridocobalt(II)]-\m-<i>N</i>,<i>N</i>'-bis(4-pyridylmethyl)oxalamide-\k^2^<i>N</i>^4^:<i>N</i>^4'^]
 hemihydrate]
;
_journal_coeditor_code           AV3082
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m216
_journal_page_last               m219
_journal_paper_doi               10.1107/S0108270107014527
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co Cl2 (C14 H14 N4 O2)], 0.5H2 O1'
_chemical_formula_moiety         'C14 H14 Cl2 Co N4 O2, 0.5H2 O1'
_chemical_formula_sum            'C14 H15 Cl2 Co N4 O2.5'
_chemical_formula_weight         409.13
_chemical_name_systematic
;
catena-poly[[[dichloridocobalt(II)]-\m-N,N'-bis(4-4-pyridylmethyl)oxalamide-
\k^2^N:N'] hemihydrate]
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4566(2)
_cell_length_b                   11.8572(4)
_cell_length_c                   22.6024(7)
_cell_measurement_reflns_used    1450
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      1.80
_cell_volume                     1998.38(11)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11410
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000a)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.308
_refine_ls_extinction_coef       0.012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1048P)^2^+0.3815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1889
_reflns_number_gt                1627
_reflns_number_total             2297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av3082.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      Pnna
_cod_original_formula_sum        'C14 H15 Cl2 Co N4 O2.50'
_cod_database_code               2015930
_cod_database_fobs_code          2015930