#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:10:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179716 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/18/7001862.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_7001862
loop_
_publ_author_name
'Tandon, Santokh S.'
'Bunge, Scott D.'
'Rakosi, Robert'
'Xu, Zhiqiang'
'Thompson, Laurence K.'
_publ_section_title
;
 Self-assembly of mixed-valence Co(ii/iii) and Ni(ii) clusters:
 azide-bridged 1D single chain coordination polymers comprised of
 tetranuclear units, tetranuclear Co(ii/iii) complexes,
 ferromagnetically coupled azide-bridged tetranuclear, and hexanuclear
 Ni(ii) complexes: synthesis, structural, and magnetic properties
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              6536
_journal_page_last               6551
_journal_paper_doi               10.1039/b903617b
_journal_year                    2009
_chemical_formula_sum            'C28 H42 Cl Co4 N13 O10'
_chemical_formula_weight         991.92
_chemical_name_common            ((Co2IICo2III(HL)2(CH3O)2(N3)3)Cl?H2O)(2)
_chemical_name_systematic
;

?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 113.759(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.644(8)
_cell_length_b                   21.213(8)
_cell_length_c                   10.010(4)
_cell_measurement_reflns_used    3633
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.26
_cell_volume                     3818(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0974
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14766
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.849
_exptl_absorpt_correction_T_max  0.7320
_exptl_absorpt_correction_T_min  0.7087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                2582
_reflns_number_total             3379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903617b.txt
_cod_data_source_block           st072tri
_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 'MULTI-SCAN' changed
to 'multi-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      C2/c
_cod_database_code               7001862
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.24638(3) 0.22941(2) 0.85545(6) 0.01838(19) Uani 1 1 d . . .
Co2 Co 0.15531(3) 0.15555(3) 0.99169(6) 0.0205(2) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.15340(10) 0.7500 0.0496(5) Uani 1 2 d S . .
O3 O 0.18009(15) 0.25146(13) 0.9504(3) 0.0197(6) Uani 1 1 d . . .
O2 O 0.23307(15) 0.14548(13) 0.9078(3) 0.0210(6) Uani 1 1 d . . .
N5 N 0.0649(2) 0.15118(19) 0.7897(4) 0.0324(9) Uani 1 1 d . . .
O1 O 0.07261(18) 0.14596(16) 1.0837(4) 0.0309(8) Uani 1 1 d . . .
O4 O 0.26544(15) 0.31267(13) 0.8169(3) 0.0220(7) Uani 1 1 d . . .
N2 N 0.1657(2) 0.22009(17) 0.6659(4) 0.0224(8) Uani 1 1 d . . .
N1 N 0.31079(19) 0.20624(17) 0.7699(4) 0.0225(8) Uani 1 1 d . . .
N3 N 0.15777(19) 0.17017(18) 0.6064(4) 0.0241(8) Uani 1 1 d . . .
N7 N 0.16280(19) 0.06279(17) 1.0435(4) 0.0261(8) Uani 1 1 d . . .
N4 N 0.1468(2) 0.1235(2) 0.5427(5) 0.0390(10) Uani 1 1 d . . .
N6 N 0.0000 0.1514(2) 0.7500 0.0239(12) Uani 1 2 d S . .
C4 C 0.2585(2) 0.0355(2) 0.9565(5) 0.0247(10) Uani 1 1 d . . .
C9 C 0.3203(2) 0.0957(2) 0.8336(5) 0.0268(10) Uani 1 1 d . . .
C12 C 0.3298(3) 0.2586(2) 0.6932(5) 0.0276(10) Uani 1 1 d . . .
H12A H 0.3223 0.2455 0.5933 0.033 Uiso 1 1 calc R . .
H12B H 0.3824 0.2711 0.7466 0.033 Uiso 1 1 calc R . .
C3 C 0.2068(2) 0.0237(2) 1.0239(5) 0.0291(11) Uani 1 1 d . . .
H3 H 0.2057 -0.0180 1.0572 0.035 Uiso 1 1 calc R . .
C5 C 0.2693(2) 0.0938(2) 0.8985(5) 0.0233(10) Uani 1 1 d . . .
C11 C 0.3348(2) 0.1513(2) 0.7650(5) 0.0249(10) Uani 1 1 d . . .
H11 H 0.3650 0.1460 0.7117 0.030 Uiso 1 1 calc R . .
C6 C 0.2993(3) -0.0168(2) 0.9465(5) 0.0333(11) Uani 1 1 d . . .
H6 H 0.2910 -0.0559 0.9839 0.040 Uiso 1 1 calc R . .
O5 O 0.9874(2) 0.24648(18) 0.0174(4) 0.0488(10) Uani 1 1 d . . .
C13 C 0.2785(2) 0.3130(2) 0.6874(5) 0.0249(10) Uani 1 1 d . . .
H13A H 0.3017 0.3534 0.6790 0.030 Uiso 1 1 calc R . .
H13B H 0.2309 0.3086 0.6011 0.030 Uiso 1 1 calc R . .
C8 C 0.3606(3) 0.0414(2) 0.8288(5) 0.0320(11) Uani 1 1 d . . .
H8 H 0.3955 0.0439 0.7853 0.038 Uiso 1 1 calc R . .
C14 C 0.1202(2) 0.2950(2) 0.8791(5) 0.0285(10) Uani 1 1 d . . .
H14A H 0.0933 0.3026 0.9413 0.043 Uiso 1 1 calc R . .
H14B H 0.0861 0.2772 0.7857 0.043 Uiso 1 1 calc R . .
H14C H 0.1404 0.3349 0.8615 0.043 Uiso 1 1 calc R . .
C7 C 0.3506(3) -0.0151(2) 0.8856(6) 0.0359(12) Uani 1 1 d . . .
C2 C 0.1153(2) 0.0421(2) 1.1178(6) 0.0315(11) Uani 1 1 d . . .
H2A H 0.1426 0.0464 1.2248 0.038 Uiso 1 1 calc R . .
H2B H 0.1014 -0.0027 1.0951 0.038 Uiso 1 1 calc R . .
C10 C 0.3941(4) -0.0724(3) 0.8798(7) 0.0566(17) Uani 1 1 d . . .
H10A H 0.4313 -0.0819 0.9779 0.085 Uiso 1 1 calc R . .
H10B H 0.4192 -0.0644 0.8143 0.085 Uiso 1 1 calc R . .
H10C H 0.3603 -0.1084 0.8432 0.085 Uiso 1 1 calc R . .
C1 C 0.0465(3) 0.0825(2) 1.0659(6) 0.0340(11) Uani 1 1 d . . .
H1A H 0.0148 0.0737 0.9621 0.041 Uiso 1 1 calc R . .
H1B H 0.0173 0.0745 1.1248 0.041 Uiso 1 1 calc R . .
H1 H 0.035(4) 0.170(3) 1.040(7) 0.06(2) Uiso 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'
Cl Cl 0.1484 0.1585 '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
N1 Co1 O4 85.69(14) . . ?
N1 Co1 O2 94.26(14) . . ?
O4 Co1 O2 175.84(12) . . ?
N1 Co1 N2 87.80(16) . . ?
O4 Co1 N2 92.69(14) . . ?
O2 Co1 N2 91.47(14) . . ?
N1 Co1 O3 98.45(14) . 7_557 ?
O4 Co1 O3 83.08(12) . 7_557 ?
O2 Co1 O3 92.81(12) . 7_557 ?
N2 Co1 O3 172.14(13) . 7_557 ?
N1 Co1 O3 178.02(14) . . ?
O4 Co1 O3 95.85(12) . . ?
O2 Co1 O3 84.11(12) . . ?
N2 Co1 O3 93.36(14) . . ?
O3 Co1 O3 80.54(12) 7_557 . ?
N1 Co1 Co1 138.84(11) . 7_557 ?
O4 Co1 Co1 89.33(9) . 7_557 ?
O2 Co1 Co1 87.97(9) . 7_557 ?
N2 Co1 Co1 133.28(11) . 7_557 ?
O3 Co1 Co1 40.42(8) 7_557 7_557 ?
O3 Co1 Co1 40.11(8) . 7_557 ?
N7 Co2 O2 90.83(13) . . ?
N7 Co2 O4 97.57(13) . 7_557 ?
O2 Co2 O4 90.38(12) . 7_557 ?
N7 Co2 N5 98.66(15) . . ?
O2 Co2 N5 94.74(14) . . ?
O4 Co2 N5 162.90(13) 7_557 . ?
N7 Co2 O3 163.95(13) . . ?
O2 Co2 O3 75.86(10) . . ?
O4 Co2 O3 73.96(11) 7_557 . ?
N5 Co2 O3 91.46(13) . . ?
N7 Co2 O1 77.90(14) . . ?
O2 Co2 O1 168.58(12) . . ?
O4 Co2 O1 92.90(12) 7_557 . ?
N5 Co2 O1 85.26(15) . . ?
O3 Co2 O1 115.55(12) . . ?
C14 O3 Co1 119.5(3) . 7_557 ?
C14 O3 Co1 119.0(3) . . ?
Co1 O3 Co1 99.46(12) 7_557 . ?
C14 O3 Co2 119.7(2) . . ?
Co1 O3 Co2 97.98(12) 7_557 . ?
Co1 O3 Co2 96.48(12) . . ?
C5 O2 Co1 127.9(3) . . ?
C5 O2 Co2 129.0(3) . . ?
Co1 O2 Co2 103.03(12) . . ?
N6 N5 Co2 135.4(3) . . ?
C1 O1 Co2 109.1(3) . . ?
C1 O1 H1 108(4) . . ?
Co2 O1 H1 111(4) . . ?
C13 O4 Co1 108.5(2) . . ?
C13 O4 Co2 120.4(2) . 7_557 ?
Co1 O4 Co2 104.96(13) . 7_557 ?
N3 N2 Co1 118.1(3) . . ?
C11 N1 C12 119.6(4) . . ?
C11 N1 Co1 126.6(3) . . ?
C12 N1 Co1 113.7(3) . . ?
N4 N3 N2 176.1(5) . . ?
C3 N7 C2 119.5(4) . . ?
C3 N7 Co2 125.4(3) . . ?
C2 N7 Co2 115.0(3) . . ?
N5 N6 N5 179.5(6) . 2_556 ?
C6 C4 C5 118.7(4) . . ?
C6 C4 C3 115.2(4) . . ?
C5 C4 C3 126.1(4) . . ?
C5 C9 C8 120.7(4) . . ?
C5 C9 C11 124.0(4) . . ?
C8 C9 C11 115.3(4) . . ?
N1 C12 C13 106.8(3) . . ?
N1 C12 H12A 110.4 . . ?
C13 C12 H12A 110.4 . . ?
N1 C12 H12B 110.4 . . ?
C13 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
N7 C3 C4 127.4(4) . . ?
N7 C3 H3 116.3 . . ?
C4 C3 H3 116.3 . . ?
O2 C5 C9 120.9(4) . . ?
O2 C5 C4 121.1(4) . . ?
C9 C5 C4 118.0(4) . . ?
N1 C11 C9 125.6(4) . . ?
N1 C11 H11 117.2 . . ?
C9 C11 H11 117.2 . . ?
C7 C6 C4 123.8(4) . . ?
C7 C6 H6 118.1 . . ?
C4 C6 H6 118.1 . . ?
O4 C13 C12 108.8(3) . . ?
O4 C13 H13A 109.9 . . ?
C12 C13 H13A 109.9 . . ?
O4 C13 H13B 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C7 C8 C9 121.5(5) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C7 C8 117.3(4) . . ?
C6 C7 C10 121.9(5) . . ?
C8 C7 C10 120.7(5) . . ?
N7 C2 C1 108.6(4) . . ?
N7 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N7 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C1 C2 105.5(4) . . ?
O1 C1 H1A 110.7 . . ?
C2 C1 H1A 110.7 . . ?
O1 C1 H1B 110.7 . . ?
C2 C1 H1B 110.7 . . ?
H1A C1 H1B 108.8 . . ?
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 N1 1.857(4) . ?
Co1 O4 1.878(3) . ?
Co1 O2 1.904(3) . ?
Co1 N2 1.931(4) . ?
Co1 O3 1.941(3) 7_557 ?
Co1 O3 1.953(3) . ?
Co1 Co1 2.9712(16) 7_557 ?
Co2 N7 2.025(4) . ?
Co2 O2 2.029(3) . ?
Co2 O4 2.036(3) 7_557 ?
Co2 N5 2.087(4) . ?
Co2 O3 2.170(3) . ?
Co2 O1 2.176(3) . ?
O3 C14 1.439(5) . ?
O3 Co1 1.941(3) 7_557 ?
O2 C5 1.330(5) . ?
N5 N6 1.173(4) . ?
O1 C1 1.426(5) . ?
O1 H1 0.86(6) . ?
O4 C13 1.420(5) . ?
O4 Co2 2.036(3) 7_557 ?
N2 N3 1.194(5) . ?
N1 C11 1.266(5) . ?
N1 C12 1.480(6) . ?
N3 N4 1.150(5) . ?
N7 C3 1.268(6) . ?
N7 C2 1.475(6) . ?
N6 N5 1.173(4) 2_556 ?
C4 C6 1.396(6) . ?
C4 C5 1.418(6) . ?
C4 C3 1.451(6) . ?
C9 C5 1.396(6) . ?
C9 C8 1.410(6) . ?
C9 C11 1.450(6) . ?
C12 C13 1.517(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C3 H3 0.9500 . ?
C11 H11 0.9500 . ?
C6 C7 1.372(7) . ?
C6 H6 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C8 C7 1.375(7) . ?
C8 H8 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C7 C10 1.501(7) . ?
C2 C1 1.505(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
