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#$Date: 2016-03-23 16:28:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179379 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/76/4327646.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_4327646
loop_
_publ_author_name
'Ming-Liang Tong'
'Hong-Ji Chen'
'Xiao-Ming Chen'
_publ_contact_author
;
      Chen, Xiao-Ming
      School of Chemistry and Chemical Engineering
      Zhongshan University
      Guangzhou, 510275
      P. R. China
;
_publ_contact_author_email       cescxm@zsu.edu.cn
_publ_contact_author_fax         '86 20 84112245'
_publ_contact_author_phone       86-20-84112074
_publ_section_title
;
 Molecular Ladders with Multiple Interpenetration of the Lateral Arms into
 the Squares of Adjacent Ladders Observed for
 [M2(4,4'-bpy)3(H2O)2(phba)2](NO3)2.4H2O (M = Cu2+ or Co2+; 4,4'-bpy =
 4,4'-Bipyridine; phba = 4-Hydroxybenzoate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2235
_journal_page_last               2238
_journal_paper_doi               10.1021/ic991312+
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C44 H46 Co2 N8 O18'
_chemical_formula_weight         1092.75
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.02(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1040(10)
_cell_length_b                   15.4900(10)
_cell_length_c                   14.3900(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     2379.0(4)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL-97, V.5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Siemens R3m'
_diffrn_measurement_method       'ω scan'
_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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9374
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         3401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0641P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                2336
_reflns_number_total             3401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9913122B_1.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2379.0(3)
_cod_database_code               4327646
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_calc_flag
_atom_site_refinement_flags
Co1 Co 0.14247(4) 0.16816(3) 0.14076(4) 0.0244(2) Uani 1 d .
N1 N 0.3253(3) 0.1692(2) 0.1435(2) 0.0346(8) Uani 1 d .
N2 N 0.9633(3) 0.1615(2) 0.1456(3) 0.0352(9) Uani 1 d .
N3 N 0.1051(3) 0.2903(2) 0.0872(3) 0.0382(9) Uani 1 d .
O1 O 0.1784(2) 0.06491(18) 0.2276(2) 0.0384(7) Uani 1 d .
O2 O 0.2122(3) 0.18133(19) 0.3194(2) 0.0492(8) Uani 1 d .
O3 O 0.4141(5) -0.1030(3) 0.6397(3) 0.1155(18) Uani 1 d .
H3 H 0.4283 -0.1423 0.6294 0.050 Uiso 1 d R
C1 C 0.3973(4) 0.2402(3) 0.1570(3) 0.0422(12) Uani 1 d .
H1A H 0.3600 0.2945 0.1672 0.080 Uiso 1 d R
C2 C 0.5216(4) 0.2385(3) 0.1594(3) 0.0440(12) Uani 1 d .
H2A H 0.5698 0.2913 0.1694 0.080 Uiso 1 d R
C3 C 0.5781(4) 0.1613(3) 0.1465(3) 0.0363(10) Uani 1 d .
C4 C 0.5039(4) 0.0876(3) 0.1328(3) 0.0407(11) Uani 1 d .
H4A H 0.5395 0.0323 0.1241 0.080 Uiso 1 d R
C5 C 0.3805(3) 0.0943(2) 0.1315(2) 0.0404(11) Uani 1 d .
H5A H 0.3303 0.0424 0.1221 0.080 Uiso 1 d R
C6 C 0.8848(3) 0.1010(2) 0.0986(2) 0.0462(12) Uani 1 d R
H6A H 0.9160 0.0581 0.0624 0.080 Uiso 1 d R
C7 C 0.7600(4) 0.0971(3) 0.0999(3) 0.0436(12) Uani 1 d .
H7A H 0.7063 0.0520 0.0647 0.080 Uiso 1 d R
C8 C 0.7131(4) 0.1585(3) 0.1493(3) 0.0346(10) Uani 1 d .
C9 C 0.7966(4) 0.2194(3) 0.2016(3) 0.0426(12) Uani 1 d .
H9A H 0.7690 0.2619 0.2403 0.080 Uiso 1 d R
C10 C 0.9188(4) 0.2183(3) 0.1977(3) 0.0435(12) Uani 1 d .
H10A H 0.9753 0.2612 0.2346 0.080 Uiso 1 d R
C11 C 0.0425(5) 0.3041(3) -0.0049(4) 0.0520(13) Uani 1 d .
H11A H 0.0251 0.2550 -0.0479 0.080 Uiso 1 d R
C12 C -0.0003(5) 0.3842(3) -0.0413(3) 0.0533(13) Uani 1 d .
H12A H -0.0452 0.3905 -0.1087 0.080 Uiso 1 d R
C13 C 0.0224(4) 0.4565(3) 0.0184(3) 0.0379(11) Uani 1 d .
C14 C 0.0878(4) 0.4424(3) 0.1136(3) 0.0468(12) Uani 1 d .
H14A H 0.1072 0.4904 0.1580 0.080 Uiso 1 d R
C15 C 0.1275(4) 0.3601(3) 0.1458(3) 0.0467(12) Uani 1 d .
H15A H 0.1735 0.3519 0.2126 0.080 Uiso 1 d R
C16 C 0.2176(4) 0.1011(3) 0.3116(3) 0.0382(11) Uani 1 d .
C17 C 0.2693(4) 0.0452(3) 0.3971(3) 0.0369(11) Uani 1 d .
C18 C 0.3362(4) 0.0823(3) 0.4834(3) 0.0485(12) Uani 1 d .
H18A H 0.3501 0.1439 0.4875 0.080 Uiso 1 d R
C19 C 0.3846(5) 0.0313(3) 0.5639(4) 0.0596(15) Uani 1 d .
H19A H 0.4316 0.0572 0.6240 0.080 Uiso 1 d R
C20 C 0.3662(5) -0.0564(3) 0.5581(4) 0.0636(15) Uani 1 d .
C21 C 0.2990(5) -0.0953(3) 0.4719(3) 0.0576(14) Uani 1 d .
H21A H 0.2853 -0.1569 0.4685 0.080 Uiso 1 d R
C22 C 0.2519(4) -0.0439(3) 0.3926(3) 0.0471(12) Uani 1 d .
H22A H 0.2056 -0.0704 0.3326 0.080 Uiso 1 d R
O1W O 0.1103(3) 0.10082(19) -0.0053(2) 0.0482(8) Uani 1 d .
H1WA H 0.1653 0.1141 -0.0307 0.050 Uiso 1 d R
H1WB H 0.0434 0.0960 -0.0372 0.050 Uiso 1 d R
O3W O 0.2757(3) 0.3430(2) 0.3941(3) 0.0735(11) Uani 1 d .
H3WA H 0.2628 0.2915 0.3910 0.050 Uiso 1 d R
H3WB H 0.3391 0.3468 0.4042 0.050 Uiso 1 d R
O2W O 0.1105(3) -0.0987(2) 0.1453(2) 0.0651(10) Uani 1 d .
H2WA H 0.1676 -0.1191 0.1372 0.050 Uiso 1 d R
H2WB H 0.1342 -0.0549 0.1682 0.050 Uiso 1 d R
N4 N 0.3982(5) -0.1788(3) 0.1114(4) 0.0717(14) Uani 1 d .
O4 O 0.2961(4) -0.2116(3) 0.1110(3) 0.0867(13) Uani 1 d .
O5 O 0.4737(4) -0.2248(3) 0.0869(4) 0.1074(17) Uani 1 d .
O6 O 0.4217(6) -0.1059(3) 0.1334(5) 0.171(3) Uani 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
O1 Co1 N2 88.08(12) . 1_455
O1 Co1 N1 88.17(12) . .
N2 Co1 N1 176.15(14) 1_455 .
O1 Co1 N3 163.98(14) . .
N2 Co1 N3 87.73(13) 1_455 .
N1 Co1 N3 95.65(13) . .
O1 Co1 O1W 99.40(11) . .
N2 Co1 O1W 95.92(13) 1_455 .
N1 Co1 O1W 85.54(12) . .
N3 Co1 O1W 96.42(13) . .
O1 Co1 O2 57.79(11) . .
N2 Co1 O2 89.85(12) 1_455 .
N1 Co1 O2 87.42(12) . .
N3 Co1 O2 106.73(13) . .
O1W Co1 O2 156.36(10) . .
C1 N1 C5 116.8(3) . .
C1 N1 Co1 124.4(3) . .
C5 N1 Co1 118.8(2) . .
C6 N2 C10 117.2(3) . .
C6 N2 Co1 122.3(3) . 1_655
C10 N2 Co1 120.5(3) . 1_655
C11 N3 C15 116.5(4) . .
C11 N3 Co1 121.4(3) . .
C15 N3 Co1 121.5(3) . .
C16 O1 Co1 101.2(3) . .
C16 O1 O2W 140.0(3) . .
Co1 O1 O2W 118.25(14) . .
C16 O2 Co1 80.5(3) . .
C16 O2 O3W 158.4(3) . .
Co1 O2 O3W 117.06(13) . .
C20 O3 O5 109.0(3) . 4_556
N1 C1 C2 122.9(4) . .
C1 C2 C3 120.2(4) . .
C2 C3 C4 117.1(4) . .
C2 C3 C8 120.7(4) . .
C4 C3 C8 122.2(4) . .
C5 C4 C3 119.4(4) . .
N1 C5 C4 123.6(3) . .
N2 C6 C7 122.6(3) . .
C8 C7 C6 119.9(4) . .
C7 C8 C9 117.3(4) . .
C7 C8 C3 121.9(4) . .
C9 C8 C3 120.8(4) . .
C10 C9 C8 119.3(4) . .
N2 C10 C9 123.6(4) . .
N3 C11 C12 123.6(4) . .
C11 C12 C13 120.3(4) . .
C14 C13 C12 116.2(4) . .
C14 C13 C13 122.1(5) . 3_565
C12 C13 C13 121.7(5) . 3_565
C13 C14 C15 120.6(4) . .
N3 C15 C14 122.8(4) . .
O2 C16 O1 120.2(4) . .
O2 C16 C17 121.5(4) . .
O1 C16 C17 118.3(4) . .
C18 C17 C22 119.1(4) . .
C18 C17 C16 119.4(4) . .
C22 C17 C16 121.5(4) . .
C19 C18 C17 120.2(5) . .
C20 C19 C18 119.9(5) . .
O3 C20 C19 117.2(5) . .
O3 C20 C21 121.8(5) . .
C19 C20 C21 121.0(5) . .
C22 C21 C20 118.6(5) . .
C21 C22 C17 121.3(4) . .
Co1 O1W O2W 124.69(13) . 3
Co1 O1W O3W 112.28(14) . 4_565
O2W O1W O3W 102.10(14) 3 4_565
O2 O3W O5 80.97(15) . 2_655
O1 O2W O4 120.25(15) . .
O6 N4 O5 120.9(6) . .
O6 N4 O4 121.8(6) . .
O5 N4 O4 117.3(5) . .
N4 O4 O2W 116.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.001(3) .
Co1 N2 2.012(3) 1_455
Co1 N1 2.020(3) .
Co1 N3 2.041(3) .
Co1 O1W 2.285(3) .
Co1 O2 2.480(3) .
N1 C1 1.341(5) .
N1 C5 1.344(4) .
N2 C6 1.330(4) .
N2 C10 1.336(5) .
N2 Co1 2.012(3) 1_655
N3 C11 1.333(6) .
N3 C15 1.352(6) .
O1 C16 1.294(5) .
O1 O2W 2.810(4) .
O2 C16 1.251(5) .
O2 O3W 2.740(4) .
O3 C20 1.355(6) .
O3 O5 2.900(7) 4_556
C1 C2 1.372(6) .
C2 C3 1.386(6) .
C3 C4 1.389(6) .
C3 C8 1.489(5) .
C4 C5 1.370(5) .
C6 C7 1.393(5) .
C7 C8 1.373(6) .
C8 C9 1.389(6) .
C9 C10 1.373(5) .
C11 C12 1.379(6) .
C12 C13 1.391(6) .
C13 C14 1.380(6) .
C13 C13 1.483(8) 3_565
C14 C15 1.385(6) .
C16 C17 1.484(6) .
C17 C18 1.384(6) .
C17 C22 1.393(6) .
C18 C19 1.382(6) .
C19 C20 1.374(7) .
C20 C21 1.395(7) .
C21 C22 1.371(6) .
O1W O2W 2.710(4) 3
O1W O3W 2.773(4) 4_565
O3W O5 2.916(6) 2_655
O2W O4 2.849(5) .
N4 O6 1.182(6) .
N4 O5 1.224(6) .
N4 O4 1.240(6) .
