#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:23:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179841 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/37/7013700.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_7013700
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 Co N8 O2, C7 H3 N O4, H2 O, 2(O)'
_chemical_formula_sum            'C19 H21 Co N9 O9'
_chemical_formula_weight         578.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90.00
_cell_angle_beta                 96.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5100(17)
_cell_length_b                   16.750(3)
_cell_length_c                   17.692(4)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.380
_cell_measurement_theta_min      14.690
_cell_volume                     2504.5(9)
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4725
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.8641
_exptl_absorpt_correction_T_min  0.7048
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,1968)'
_exptl_crystal_colour            'Pale pink'
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0552
_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/[σ²(Fo²)+(0.0477P)²+1.1467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                2786
_reflns_number_total             4411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b312541f.txt
_cod_data_source_block           p21c-p_b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' 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      P21/c
_cod_database_code               7013700
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Co1 Co 0.82500(7) 0.72928(4) 0.50832(4) 0.02949(18) Uani 1 1 d . . .
O1W O 0.8871(4) 0.70411(18) 0.39853(18) 0.0428(8) Uani 1 1 d . . .
H1WA H 0.9408 0.7387 0.3758 0.064 Uiso 1 1 d R . .
H1WB H 0.8075 0.7027 0.3536 0.064 Uiso 1 1 d R . .
O2W O 0.7664(4) 0.75708(18) 0.61953(17) 0.0382(8) Uani 1 1 d . . .
H2WA H 0.6994 0.7277 0.6412 0.057 Uiso 1 1 d R . .
H2WB H 0.8515 0.7592 0.6511 0.057 Uiso 1 1 d R . .
O1C O 0.0193(4) 0.7240(2) 0.22321(19) 0.0574(10) Uani 1 1 d . . .
H1CA H 0.0587 0.7575 0.2682 0.086 Uiso 1 1 d R . .
H1CB H 0.0888 0.6767 0.2321 0.086 Uiso 1 1 d R . .
O2CA O 1.3589(17) 1.0917(9) 0.3557(6) 0.047(3) Uani 0.50 1 d P . .
O2CB O 1.3791(17) 1.0749(9) 0.3173(8) 0.096(5) Uani 0.50 1 d P . .
O3CA O 0.6261(8) 0.6993(4) 0.2872(4) 0.0504(18) Uani 0.50 1 d P . .
O3CB O 0.6842(11) 0.6156(6) 0.3028(5) 0.085(3) Uani 0.50 1 d P . .
O1 O 0.5515(4) 0.8385(2) 0.1842(2) 0.0503(10) Uani 1 1 d . . .
O2 O 0.4382(4) 0.9573(2) 0.1767(3) 0.0873(16) Uani 1 1 d . . .
O3 O 1.0953(4) 0.82545(18) 0.34667(19) 0.0428(9) Uani 1 1 d . . .
O4 O 1.2102(4) 0.9426(2) 0.3741(2) 0.0579(11) Uani 1 1 d . . .
N11 N 1.0630(4) 0.7667(2) 0.5430(2) 0.0316(9) Uani 1 1 d . . .
N21 N 1.2907(4) 0.7326(2) 0.6064(2) 0.0357(9) Uani 1 1 d . . .
H21N H 1.3758 0.7034 0.6305 0.043 Uiso 1 1 d R . .
N31 N 1.1361(4) 0.5629(2) 0.6135(2) 0.0363(10) Uani 1 1 d . . .
H31N H 1.2305 0.5648 0.6463 0.044 Uiso 1 1 d R . .
N41 N 0.9245(4) 0.6207(2) 0.5532(2) 0.0322(9) Uani 1 1 d . . .
N12 N 0.7278(4) 0.8409(2) 0.4708(2) 0.0323(9) Uani 1 1 d . . .
N22 N 0.5137(4) 0.9055(2) 0.4229(2) 0.0402(10) Uani 1 1 d . . .
H22N H 0.4147 0.9133 0.4013 0.048 Uiso 1 1 d R . .
N32 N 0.3518(4) 0.7372(2) 0.4161(2) 0.0385(10) Uani 1 1 d . . .
H32N H 0.2780 0.7704 0.3889 0.046 Uiso 1 1 d R . .
N42 N 0.5842(4) 0.6948(2) 0.4712(2) 0.0317(9) Uani 1 1 d . . .
N1 N 0.8407(4) 1.0709(2) 0.2683(2) 0.0415(10) Uani 1 1 d . . .
C11 C 1.1463(5) 0.7074(3) 0.5772(2) 0.0295(11) Uani 1 1 d . . .
C21 C 1.1600(5) 0.8319(3) 0.5508(3) 0.0373(12) Uani 1 1 d . . .
H21 H 1.1331 0.8826 0.5322 0.045 Uiso 1 1 calc R . .
C31 C 1.3009(5) 0.8120(3) 0.5898(3) 0.0394(12) Uani 1 1 d . . .
H31 H 1.3871 0.8454 0.6026 0.047 Uiso 1 1 calc R . .
C41 C 1.0737(5) 0.6304(3) 0.5817(2) 0.0293(10) Uani 1 1 d . . .
C51 C 0.8886(5) 0.5431(3) 0.5684(3) 0.0353(11) Uani 1 1 d . . .
H51 H 0.7906 0.5191 0.5554 0.042 Uiso 1 1 calc R . .
C61 C 1.0176(5) 0.5066(3) 0.6052(3) 0.0394(12) Uani 1 1 d . . .
H61 H 1.0247 0.4538 0.6216 0.047 Uiso 1 1 calc R . .
C12 C 0.5751(5) 0.8341(3) 0.4439(2) 0.0310(11) Uani 1 1 d . . .
C22 C 0.7618(5) 0.9206(3) 0.4668(3) 0.0395(12) Uani 1 1 d . . .
H22 H 0.8600 0.9435 0.4819 0.047 Uiso 1 1 calc R . .
C32 C 0.6309(5) 0.9611(3) 0.4374(3) 0.0448(13) Uani 1 1 d . . .
H32 H 0.6225 1.0158 0.4288 0.054 Uiso 1 1 calc R . .
C42 C 0.5009(5) 0.7572(3) 0.4423(2) 0.0304(11) Uani 1 1 d . . .
C52 C 0.4806(6) 0.6321(3) 0.4619(3) 0.0437(13) Uani 1 1 d . . .
H52 H 0.5045 0.5799 0.4768 0.052 Uiso 1 1 calc R . .
C62 C 0.3376(6) 0.6573(3) 0.4277(3) 0.0445(13) Uani 1 1 d . . .
H62 H 0.2480 0.6261 0.4149 0.053 Uiso 1 1 calc R . .
C1 C 0.5521(5) 0.9123(3) 0.1958(3) 0.0385(12) Uani 1 1 d . . .
C2 C 0.6987(5) 0.9498(3) 0.2355(2) 0.0309(11) Uani 1 1 d . . .
C3 C 0.8243(5) 0.9056(3) 0.2696(2) 0.0301(11) Uani 1 1 d . . .
H3 H 0.8192 0.8501 0.2693 0.036 Uiso 1 1 calc R . .
C4 C 0.9577(5) 0.9436(3) 0.3043(3) 0.0323(11) Uani 1 1 d . . .
C5 C 0.9589(5) 1.0262(3) 0.3014(3) 0.0382(12) Uani 1 1 d . . .
H2 H 1.0486 1.0523 0.3241 0.046 Uiso 1 1 calc R . .
C6 C 0.7131(5) 1.0325(3) 0.2370(3) 0.0367(12) Uani 1 1 d . . .
H6 H 0.6282 1.0627 0.2147 0.044 Uiso 1 1 calc R . .
C7 C 1.0983(5) 0.9004(3) 0.3441(3) 0.0364(12) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
Co Co 0.3494 0.9721 '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
O1W Co1 N12 91.05(13) . . ?
O1W Co1 N41 92.35(13) . . ?
N12 Co1 N41 176.27(14) . . ?
O1W Co1 O2W 178.58(13) . . ?
N12 Co1 O2W 88.38(13) . . ?
N41 Co1 O2W 88.19(13) . . ?
O1W Co1 N11 89.51(13) . . ?
N12 Co1 N11 98.78(14) . . ?
N41 Co1 N11 79.71(14) . . ?
O2W Co1 N11 89.29(13) . . ?
O1W Co1 N42 89.88(14) . . ?
N12 Co1 N42 79.55(14) . . ?
N41 Co1 N42 101.99(14) . . ?
O2W Co1 N42 91.30(13) . . ?
N11 Co1 N42 178.21(14) . . ?
Co1 O1W H1WA 119.7 . . ?
Co1 O1W H1WB 121.6 . . ?
H1WA O1W H1WB 89.6 . . ?
Co1 O2W H2WA 121.0 . . ?
Co1 O2W H2WB 109.6 . . ?
H2WA O2W H2WB 106.4 . . ?
H1CA O1C H1CB 100.7 . . ?
C11 N11 C21 105.6(3) . . ?
C11 N11 Co1 110.4(3) . . ?
C21 N11 Co1 143.5(3) . . ?
C11 N21 C31 107.5(4) . . ?
C11 N21 H21N 129.4 . . ?
C31 N21 H21N 122.9 . . ?
C41 N31 C61 106.5(4) . . ?
C41 N31 H31N 120.0 . . ?
C61 N31 H31N 130.9 . . ?
C41 N41 C51 105.6(4) . . ?
C41 N41 Co1 111.2(3) . . ?
C51 N41 Co1 143.1(3) . . ?
C12 N12 C22 105.6(4) . . ?
C12 N12 Co1 111.3(3) . . ?
C22 N12 Co1 143.0(3) . . ?
C12 N22 C32 107.7(4) . . ?
C12 N22 H22N 124.5 . . ?
C32 N22 H22N 127.7 . . ?
C42 N32 C62 106.8(4) . . ?
C42 N32 H32N 125.7 . . ?
C62 N32 H32N 126.9 . . ?
C42 N42 C52 104.4(4) . . ?
C42 N42 Co1 110.6(3) . . ?
C52 N42 Co1 144.9(3) . . ?
C6 N1 C5 116.7(4) . . ?
N11 C11 N21 110.8(4) . . ?
N11 C11 C41 119.3(4) . . ?
N21 C11 C41 129.8(4) . . ?
C31 C21 N11 110.1(4) . . ?
C31 C21 H21 125.0 . . ?
N11 C21 H21 125.0 . . ?
C21 C31 N21 106.0(4) . . ?
C21 C31 H31 127.0 . . ?
N21 C31 H31 127.0 . . ?
N41 C41 N31 111.8(4) . . ?
N41 C41 C11 119.3(4) . . ?
N31 C41 C11 128.8(4) . . ?
C61 C51 N41 109.7(4) . . ?
C61 C51 H51 125.2 . . ?
N41 C51 H51 125.2 . . ?
C51 C61 N31 106.5(4) . . ?
C51 C61 H61 126.8 . . ?
N31 C61 H61 126.8 . . ?
N12 C12 N22 110.7(4) . . ?
N12 C12 C42 119.5(4) . . ?
N22 C12 C42 129.8(4) . . ?
C32 C22 N12 109.8(4) . . ?
C32 C22 H22 125.1 . . ?
N12 C22 H22 125.1 . . ?
C22 C32 N22 106.3(4) . . ?
C22 C32 H32 126.8 . . ?
N22 C32 H32 126.8 . . ?
N42 C42 N32 112.1(4) . . ?
N42 C42 C12 119.0(4) . . ?
N32 C42 C12 128.9(4) . . ?
C62 C52 N42 110.3(4) . . ?
C62 C52 H52 124.9 . . ?
N42 C52 H52 124.9 . . ?
C52 C62 N32 106.3(4) . . ?
C52 C62 H62 126.8 . . ?
N32 C62 H62 126.8 . . ?
O2 C1 O1 124.5(4) . . ?
O2 C1 C2 117.0(4) . . ?
O1 C1 C2 118.6(4) . . ?
C3 C2 C6 117.6(4) . . ?
C3 C2 C1 122.8(4) . . ?
C6 C2 C1 119.6(4) . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 C7 123.7(4) . . ?
C5 C4 C7 119.4(4) . . ?
N1 C5 C4 124.7(4) . . ?
N1 C5 H2 117.6 . . ?
C4 C5 H2 117.6 . . ?
N1 C6 C2 123.8(4) . . ?
N1 C6 H6 118.1 . . ?
C2 C6 H6 118.1 . . ?
O4 C7 O3 124.5(4) . . ?
O4 C7 C4 116.8(4) . . ?
O3 C7 C4 118.7(4) . . ?
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
Co1 O1W 2.115(3) . ?
Co1 N12 2.120(4) . ?
Co1 N41 2.121(4) . ?
Co1 O2W 2.137(3) . ?
Co1 N11 2.140(3) . ?
Co1 N42 2.156(4) . ?
O1W H1WA 0.8646 . ?
O1W H1WB 0.9820 . ?
O2W H2WA 0.8744 . ?
O2W H2WB 0.8614 . ?
O1C H1CA 0.9997 . ?
O1C H1CB 0.9890 . ?
O2CA O2CB 0.772(16) . ?
O3CA O3CB 1.501(11) . ?
O1 C1 1.253(5) . ?
O2 C1 1.244(5) . ?
O3 C7 1.256(5) . ?
O4 C7 1.253(5) . ?
N11 C11 1.325(5) . ?
N11 C21 1.366(5) . ?
N21 C11 1.345(5) . ?
N21 C31 1.367(5) . ?
N21 H21N 0.9350 . ?
N31 C41 1.344(5) . ?
N31 C61 1.376(6) . ?
N31 H31N 0.9349 . ?
N41 C41 1.320(5) . ?
N41 C51 1.368(5) . ?
N12 C12 1.335(5) . ?
N12 C22 1.369(6) . ?
N22 C12 1.341(5) . ?
N22 C32 1.366(6) . ?
N22 H22N 0.8933 . ?
N32 C42 1.341(5) . ?
N32 C62 1.362(6) . ?
N32 H32N 0.9297 . ?
N42 C42 1.330(5) . ?
N42 C52 1.368(6) . ?
N1 C6 1.326(6) . ?
N1 C5 1.333(5) . ?
C11 C41 1.436(6) . ?
C21 C31 1.353(6) . ?
C21 H21 0.9300 . ?
C31 H31 0.9300 . ?
C51 C61 1.355(6) . ?
C51 H51 0.9300 . ?
C61 H61 0.9300 . ?
C12 C42 1.434(6) . ?
C22 C32 1.354(6) . ?
C22 H22 0.9300 . ?
C32 H32 0.9300 . ?
C52 C62 1.360(6) . ?
C52 H52 0.9300 . ?
C62 H62 0.9300 . ?
C1 C2 1.496(6) . ?
C2 C3 1.380(6) . ?
C2 C6 1.392(6) . ?
C3 C4 1.381(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(6) . ?
C4 C7 1.502(6) . ?
C5 H2 0.9300 . ?
C6 H6 0.9300 . ?
