#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:03:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180057 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/03/7050323.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7050323
loop_
_publ_author_name
'Nirmalendu Ray Chaudhuri'
'Debajyoti Ghoshal'
'Tian-Huey Lu'
'Tapas Kumar Maji'
'Golam Mostafa'
'Joan Ribas'
E.Zangrando
_publ_section_title
;
Synthesis, crystal structure and magnetic behavior
of three polynuclear complexes, [Co(pyo)2(dca)2]n,
[Co3(ac)4(bpe)3(dca)2]n and [{Co(male)(H2O)2}(H2O)]n (pyo,
pyridine-N-oxide; dca, dicyanamide; ac, acetate; bpe,
1,2-bis-(4-pyridyl)ethane and male, maleate)
;
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'
_journal_year                    2004
_chemical_formula_moiety         '2(C4 N6 1-) 2(C5 H5 N1 O1) (Co 2+)'
_chemical_formula_sum            'C14 H10 Co N8 O2'
_chemical_formula_weight         381.23
_chemical_name_common
bis(mu-dicyanoamide)-bis(pyridine-N-oxide)-cobalt(ii)
_chemical_name_systematic
;
bis(mu-dicyanoamide)-bis(pyridine-N-oxide)-cobalt(II)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.10(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.329(4)
_cell_length_b                   7.318(3)
_cell_length_c                   6.679(2)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     800.4(4)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2213
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.8837
_exptl_absorpt_correction_T_min  0.6654
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0430P)²+0.4727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                1171
_reflns_number_total             1199
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7050323
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.0000 0.0000 0.0000 0.03618(15) Uani 1 4 d S . .
O1 O 0.12554(13) 0.0000 0.1488(3) 0.0762(8) Uani 1 2 d S . .
N1 N 0.17130(14) 0.0000 0.3502(3) 0.0469(5) Uani 1 2 d S . .
C1 C 0.13952(17) 0.0000 0.5094(4) 0.0516(6) Uani 1 2 d S . .
H1 H 0.0832 0.0000 0.4790 0.062 Uiso 1 2 calc SR . .
C2 C 0.19005(19) 0.0000 0.7160(4) 0.0621(8) Uani 1 2 d S . .
H2 H 0.1680 0.0000 0.8257 0.075 Uiso 1 2 calc SR . .
C3 C 0.2733(2) 0.0000 0.7607(5) 0.0930(16) Uani 1 2 d S . .
H3 H 0.3083 0.0000 0.9001 0.112 Uiso 1 2 calc SR . .
C4 C 0.3039(2) 0.0000 0.5938(6) 0.0917(15) Uani 1 2 d S . .
H4 H 0.3601 0.0000 0.6208 0.110 Uiso 1 2 calc SR . .
C5 C 0.25244(19) 0.0000 0.3905(5) 0.0609(7) Uani 1 2 d S . .
H5 H 0.2735 0.0000 0.2790 0.073 Uiso 1 2 calc SR . .
N2 N 0.02056(12) 0.2062(2) -0.2000(3) 0.0536(4) Uani 1 1 d . . .
N3 N 0.07441(15) 0.5000 -0.2719(4) 0.0510(5) Uani 1 2 d S . .
C6 C 0.04343(11) 0.3472(2) -0.2313(2) 0.0403(3) Uani 1 1 d . . .
