#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:23:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179841 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/37/7013702.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_7013702
loop_
_publ_author_name
'Atencio, Reinaldo'
'Chacón, Mirbel'
'González, Teresa'
'Briceño, Alexander'
'Agrifoglio, Giuseppe'
'Sierraalta, Anibal'
_publ_section_title
;
 Robust hydrogen-bonded self-assemblies from biimidazole complexes.
 Synthesis and structural characterization of [M(biimidazole)2(OH2)2]2+
 (M = Co2+, Ni2+) complexes and carboxylate modules.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              505
_journal_page_last               513
_journal_paper_doi               10.1039/b312541f
_journal_year                    2004
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C12 H16 N8 Ni O2, 2(C6 H4 N O2), 4(H2 O)'
_chemical_formula_sum            'C24 H32 N10 Ni O10'
_chemical_formula_weight         679.29
_chemical_name_systematic
;
?
;
_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_date             '6 October 2003'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.789(16)
_cell_angle_beta                 107.753(15)
_cell_angle_gamma                105.279(14)
_cell_formula_units_Z            1
_cell_length_a                   9.4143(16)
_cell_length_b                   10.2573(18)
_cell_length_c                   8.6950(18)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.110
_cell_measurement_theta_min      23.550
_cell_volume                     738.0(3)
_computing_cell_refinement
;
MSC/AFC, Diffractometer Control Software (Molecular
Structure Corporation, 1993a)
;
_computing_data_collection
;
MSC/AFC, Diffractometer Control Software (Molecular
Structure Corporation, 1993a)
;
_computing_data_reduction
;
TEXSAN, (Molecular Structure Corporation, 1993a)
;
_computing_molecular_graphics    'SHELXLTL-NT V5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXLTL-NT V5.1 (Bruker AXS, 1998)'
_computing_structure_refinement  'SHELXLTL-NT V5.1 (Bruker AXS, 1998)'
_computing_structure_solution    'SHELXLTL-NT V5.1 (Bruker AXS, 1998)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       'ω-2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2777
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.8559
_exptl_absorpt_correction_T_min  0.7208
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,1968)'
_exptl_crystal_colour            'Pale blue'
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0459
_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)+(0.0410P)²+0.1918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                1937
_reflns_number_total             2606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b312541f.txt
_cod_data_source_block           p-1-p
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013702
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ni1 Ni 0.0000 0.0000 0.0000 0.02521(19) Uani 1 2 d S . .
O1C O -0.1197(3) -0.4364(3) -0.2460(3) 0.0595(8) Uani 1 1 d . . .
H1CA H -0.1739 -0.4447 -0.3585 0.089 Uiso 1 1 d R . .
H1CB H -0.1765 -0.5194 -0.2328 0.089 Uiso 1 1 d R . .
O1 O -0.5035(3) -0.7757(3) -0.2097(3) 0.0410(6) Uani 1 1 d . . .
O1W O 0.0499(2) 0.2049(2) -0.0331(2) 0.0316(6) Uani 1 1 d . . .
H1WA H 0.1316 0.2252 -0.0626 0.047 Uiso 1 1 d R . .
H1WB H 0.0856 0.2835 0.0539 0.047 Uiso 1 1 d R . .
O2 O -0.7185(3) -0.7482(3) -0.1722(3) 0.0372(6) Uani 1 1 d . . .
O2C O -0.1967(3) 0.2824(3) -0.2318(3) 0.0519(7) Uani 1 1 d . . .
H2CA H -0.2923 0.2630 -0.2397 0.078 Uiso 1 1 d R . .
H2CB H -0.1616 0.2577 -0.1340 0.078 Uiso 1 1 d R . .
N1A N -0.2956(4) -0.5006(3) 0.4024(4) 0.0477(8) Uani 1 1 d . . .
N11 N 0.2303(3) 0.0571(3) 0.1765(3) 0.0267(6) Uani 1 1 d . . .
N21 N 0.3829(3) 0.1365(3) 0.4477(3) 0.0325(7) Uani 1 1 d . . .
H21A H 0.4153 0.1600 0.5664 0.039 Uiso 1 1 d R . .
N31 N 0.0750(3) 0.1658(3) 0.4992(3) 0.0313(7) Uani 1 1 d . . .
H31A H 0.1468 0.1798 0.6100 0.038 Uiso 1 1 d R . .
N41 N -0.0367(3) 0.0754(3) 0.2210(3) 0.0272(6) Uani 1 1 d . . .
C1 C -0.5734(4) -0.7314(3) -0.1202(4) 0.0298(8) Uani 1 1 d . . .
C2 C -0.4743(4) -0.6507(3) 0.0631(4) 0.0279(7) Uani 1 1 d . . .
C3 C -0.3193(4) -0.6428(4) 0.1371(4) 0.0417(9) Uani 1 1 d . . .
H3A H -0.2716 -0.6871 0.0749 0.050 Uiso 1 1 calc R . .
C4 C -0.2353(5) -0.5674(4) 0.3063(5) 0.0519(11) Uani 1 1 d . . .
H4A H -0.1310 -0.5635 0.3553 0.062 Uiso 1 1 calc R . .
C5 C -0.4445(5) -0.5071(4) 0.3275(4) 0.0433(9) Uani 1 1 d . . .
H5A H -0.4884 -0.4590 0.3912 0.052 Uiso 1 1 calc R . .
C6 C -0.5377(4) -0.5809(4) 0.1609(4) 0.0359(8) Uani 1 1 d . . .
H6A H -0.6419 -0.5835 0.1153 0.043 Uiso 1 1 calc R . .
C11 C 0.2378(4) 0.1049(3) 0.3331(4) 0.0256(7) Uani 1 1 d . . .
C21 C 0.3801(4) 0.0575(4) 0.1947(4) 0.0335(8) Uani 1 1 d . . .
H21B H 0.4118 0.0287 0.1067 0.040 Uiso 1 1 calc R . .
C31 C 0.4755(4) 0.1066(4) 0.3613(4) 0.0383(9) Uani 1 1 d . . .
H31B H 0.5825 0.1177 0.4073 0.046 Uiso 1 1 calc R . .
C41 C 0.0953(4) 0.1157(3) 0.3562(4) 0.0272(7) Uani 1 1 d . . .
C51 C -0.1479(4) 0.1003(4) 0.2833(4) 0.0339(8) Uani 1 1 d . . .
H51A H -0.2537 0.0816 0.2182 0.041 Uiso 1 1 calc R . .
C61A C -0.0805(4) 0.1563(4) 0.4542(4) 0.0360(8) Uani 1 1 d . . .
H61A H -0.1303 0.1828 0.5260 0.043 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Ni1 N11 180.0(2) . 2 ?
N11 Ni1 N41 80.51(10) . . ?
N11 Ni1 N41 99.49(10) 2 . ?
N11 Ni1 N41 99.49(10) . 2 ?
N11 Ni1 N41 80.51(10) 2 2 ?
N41 Ni1 N41 180.0(2) . 2 ?
N11 Ni1 O1W 89.11(9) . 2 ?
N11 Ni1 O1W 90.89(9) 2 2 ?
N41 Ni1 O1W 89.80(9) . 2 ?
N41 Ni1 O1W 90.20(9) 2 2 ?
N11 Ni1 O1W 90.89(9) . . ?
N11 Ni1 O1W 89.11(9) 2 . ?
N41 Ni1 O1W 90.20(9) . . ?
N41 Ni1 O1W 89.80(9) 2 . ?
O1W Ni1 O1W 180.00(4) 2 . ?
H1CA O1C H1CB 102.6 . . ?
Ni1 O1W H1WA 110.2 . . ?
Ni1 O1W H1WB 122.1 . . ?
H1WA O1W H1WB 96.7 . . ?
H2CA O2C H2CB 95.8 . . ?
C4 N1 C5 116.4(3) . . ?
C11 N11 C21 105.0(3) . . ?
C11 N11 Ni1 111.4(2) . . ?
C21 N11 Ni1 143.5(2) . . ?
C11 N21 C31 106.9(3) . . ?
C11 N21 H21A 128.2 . . ?
C31 N21 H21A 124.2 . . ?
C41 N31 C61 106.8(3) . . ?
C41 N31 H31A 124.9 . . ?
C61 N31 H31A 126.3 . . ?
C41 N41 C51 104.5(3) . . ?
C41 N41 Ni1 111.3(2) . . ?
C51 N41 Ni1 144.2(2) . . ?
O2 C1 O1 124.8(3) . . ?
O2 C1 C2 117.8(3) . . ?
O1 C1 C2 117.4(3) . . ?
C3 C2 C6 117.9(3) . . ?
C3 C2 C1 121.9(3) . . ?
C6 C2 C1 120.2(3) . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
N1 C4 C3 123.7(4) . . ?
N1 C4 H4A 118.1 . . ?
C3 C4 H4A 118.1 . . ?
N1 C5 C6 123.9(4) . . ?
N1 C5 H5A 118.1 . . ?
C6 C5 H5A 118.1 . . ?
C2 C6 C5 119.1(4) . . ?
C2 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
N11 C11 N21 112.0(3) . . ?
N11 C11 C41 118.3(3) . . ?
N21 C11 C41 129.7(3) . . ?
C31 C21 N11 109.7(3) . . ?
C31 C21 H21B 125.2 . . ?
N11 C21 H21B 125.2 . . ?
C21 C31 N21 106.5(3) . . ?
C21 C31 H31B 126.8 . . ?
N21 C31 H31B 126.8 . . ?
N41 C41 N31 112.3(3) . . ?
N41 C41 C11 118.4(3) . . ?
N31 C41 C11 129.2(3) . . ?
C61 C51 N41 110.1(3) . . ?
C61 C51 H51A 124.9 . . ?
N41 C51 H51A 124.9 . . ?
C51 C61 N31 106.2(3) . . ?
C51 C61 H61A 126.9 . . ?
N31 C61 H61A 126.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N11 2.089(3) . ?
Ni1 N11 2.089(3) 2 ?
Ni1 N41 2.098(2) . ?
Ni1 N41 2.098(2) 2 ?
Ni1 O1W 2.124(2) 2 ?
Ni1 O1W 2.124(2) . ?
O1C H1CA 0.9309 . ?
O1C H1CB 0.9266 . ?
O1 C1 1.258(4) . ?
O1W H1WA 0.8701 . ?
O1W H1WB 0.9000 . ?
O2 C1 1.254(4) . ?
O2C H2CA 0.8470 . ?
O2C H2CB 0.9219 . ?
N1 C4 1.331(5) . ?
N1 C5 1.331(5) . ?
N11 C11 1.332(4) . ?
N11 C21 1.369(4) . ?
N21 C11 1.334(4) . ?
N21 C31 1.368(4) . ?
N21 H21A 0.9450 . ?
N31 C41 1.343(4) . ?
N31 C61 1.366(4) . ?
N31 H31A 0.9511 . ?
N41 C41 1.325(4) . ?
N41 C51 1.374(4) . ?
C1 C2 1.512(4) . ?
C2 C3 1.377(5) . ?
C2 C6 1.378(5) . ?
C3 C4 1.389(5) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C5 C6 1.381(5) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C11 C41 1.444(4) . ?
C21 C31 1.361(4) . ?
C21 H21B 0.9300 . ?
C31 H31B 0.9300 . ?
C51 C61 1.362(4) . ?
C51 H51A 0.9300 . ?
C61 H61A 0.9300 . ?
