#------------------------------------------------------------------------------
#$Date: 2019-11-25 00:29:33 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239768 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/01/4350161.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_4350161
loop_
_publ_author_name
'Takaoka, Kanji'
'Kawano, Masaki'
'Hozumi, Toshiya'
'Ohkoshi, Shin-Ichi'
'Fujita, Makoto'
_publ_contact_author             'Masaki Kawano'
_publ_section_title
;
 2D hydrogen-bonded square-grid coordination networks with a
 substitution-active metal site.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3976
_journal_page_last               3982
_journal_paper_doi               10.1021/ic052138u
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C40 H28 Co N6 O20'
_chemical_formula_weight         971.61
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.681(2)
_cell_length_b                   20.6169(19)
_cell_length_c                   8.7336(8)
_cell_measurement_temperature    80(2)
_cell_volume                     4264.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker XSHELL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker SMART CCD area detector system'
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23007
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_correction_T_min  0.9297
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5064
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1392P)²+16.0087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2361
_refine_ls_wR_factor_ref         0.2716
_reflns_number_gt                3280
_reflns_number_total             5064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052138usi20060318_034756.cif
_cod_data_source_block           pbcn_Co_80k_H2O_ini
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4263.9(7)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4350161
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-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
Co1 Co 1.0000 0.79523(4) 0.2500 0.0290(3) Uani 1 2 d S . .
N1 N 0.93562(14) 0.72136(17) 0.2639(5) 0.0285(9) Uani 1 1 d . . .
N2 N 0.93542(14) 0.86746(18) 0.2747(5) 0.0313(9) Uani 1 1 d . . .
O1 O 0.99165(14) 0.79473(18) 0.0113(5) 0.0445(9) Uani 1 1 d . . .
O2 O 0.86218(12) 0.48887(15) 0.3056(4) 0.0329(8) Uani 1 1 d . . .
O3 O 0.76896(13) 0.40679(15) 0.3267(4) 0.0335(8) Uani 1 1 d . A .
C1 C 0.88881(17) 0.7251(2) 0.1752(6) 0.0285(10) Uani 1 1 d . . .
H1 H 0.8857 0.7599 0.1044 0.034 Uiso 1 1 calc R . .
C2 C 0.84508(17) 0.6803(2) 0.1831(6) 0.0275(9) Uani 1 1 d . . .
H2 H 0.8128 0.6853 0.1197 0.033 Uiso 1 1 calc R . .
C3 C 0.93898(18) 0.6700(2) 0.3578(6) 0.0347(11) Uani 1 1 d . . .
H3 H 0.9721 0.6654 0.4184 0.042 Uiso 1 1 calc R . .
C4 C 0.89718(18) 0.6234(2) 0.3719(6) 0.0356(11) Uani 1 1 d . . .
H4 H 0.9017 0.5884 0.4416 0.043 Uiso 1 1 calc R . .
C5 C 0.84852(18) 0.6281(2) 0.2835(5) 0.0275(10) Uani 1 1 d . . .
C6 C 0.80063(18) 0.5812(2) 0.2923(6) 0.0290(10) Uani 1 1 d . . .
C7 C 0.74510(19) 0.6053(2) 0.2857(6) 0.0325(11) Uani 1 1 d . . .
H7 H 0.7392 0.6507 0.2767 0.039 Uiso 1 1 calc R . .
C8 C 0.69911(19) 0.5645(2) 0.2919(6) 0.0341(11) Uani 1 1 d . . .
H8 H 0.6621 0.5822 0.2875 0.041 Uiso 1 1 calc R . .
C9 C 0.80798(17) 0.5145(2) 0.3097(6) 0.0310(10) Uani 1 1 d . . .
C10 C 0.76128(18) 0.4727(2) 0.3136(6) 0.0309(10) Uani 1 1 d . . .
C11 C 0.70616(18) 0.4976(2) 0.3046(6) 0.0334(10) Uani 1 1 d . . .
C12 C 0.65642(18) 0.4530(2) 0.2990(6) 0.0315(10) Uani 1 1 d . . .
C13 C 0.61391(19) 0.4630(2) 0.1927(7) 0.0370(11) Uani 1 1 d . . .
H13 H 0.6155 0.4994 0.1260 0.044 Uiso 1 1 calc R . .
C14 C 0.65096(18) 0.4000(2) 0.3967(6) 0.0333(11) Uani 1 1 d . . .
H14 H 0.6786 0.3920 0.4733 0.040 Uiso 1 1 calc R . .
C15 C 0.93103(18) 0.9199(2) 0.1838(7) 0.0365(11) Uani 1 1 d . . .
H15 H 0.9599 0.9277 0.1104 0.044 Uiso 1 1 calc R . .
C16 C 0.89505(17) 0.8589(2) 0.3814(6) 0.0314(10) Uani 1 1 d . . .
H16 H 0.8983 0.8231 0.4493 0.038 Uiso 1 1 calc R . .
C20 C 0.87908(19) 0.4546(2) 0.4422(6) 0.0369(11) Uani 1 1 d . . .
H20A H 0.8506 0.4212 0.4684 0.044 Uiso 1 1 calc R . .
H20B H 0.8821 0.4852 0.5292 0.044 Uiso 1 1 calc R . .
C21 C 0.9360(2) 0.4228(3) 0.4121(9) 0.0590(17) Uani 1 1 d . . .
H21A H 0.9454 0.3948 0.5006 0.071 Uiso 1 1 calc R . .
H21B H 0.9322 0.3943 0.3213 0.071 Uiso 1 1 calc R . .
C22 C 0.7875(3) 0.3751(3) 0.1884(7) 0.0496(14) Uani 1 1 d D . .
O4 O 0.98021(19) 0.4645(3) 0.3877(7) 0.0827(17) Uani 1 1 d . . .
C23 C 0.7651(10) 0.3061(7) 0.207(2) 0.047(5) Uani 0.510(12) 1 d PD A 1
O6 O 0.7904(6) 0.2702(4) 0.3171(13) 0.091(5) Uani 0.510(12) 1 d P A 1
C24 C 0.7525(9) 0.3137(8) 0.159(3) 0.049(5) Uani 0.490(12) 1 d PD A 2
O5 O 0.7731(4) 0.2735(4) 0.0497(13) 0.068(4) Uani 0.490(12) 1 d P A 2
N10 N 0.8944(10) 0.2572(16) 0.260(2) 0.199(9) Uani 0.60 1 d PDU B 3
O10 O 0.8840(5) 0.2594(6) 0.1208(14) 0.105(4) Uani 0.60 1 d PDU B 3
O11 O 0.8646(11) 0.2236(15) 0.343(2) 0.238(11) Uani 0.60 1 d PDU B 3
O12 O 0.9426(9) 0.2708(10) 0.298(3) 0.239(9) Uani 0.60 1 d PDU B 3
N11 N 0.8815(11) 0.2121(11) 0.263(3) 0.142(8) Uani 0.40 1 d PDU C 4
O15 O 0.8428(17) 0.201(2) 0.176(5) 0.30(2) Uani 0.40 1 d PDU C 4
O16 O 0.9025(8) 0.1749(7) 0.353(2) 0.116(6) Uani 0.40 1 d PDU C 4
O17 O 0.9091(9) 0.2583(10) 0.214(3) 0.134(7) Uani 0.40 1 d PDU C 4
O1W O 0.9996(8) 0.0547(11) 0.1247(14) 0.120(6) Uani 0.50 1 d PU . 5
O2W O 0.9717(9) 0.1021(13) 0.163(3) 0.144(6) Uani 0.50 1 d PU . 5
O3W O 1.0000(15) 0.0742(9) 0.278(2) 0.133(7) Uani 0.50 1 d PU . 5
O4W O 0.9443(9) 0.1240(12) 0.276(3) 0.158(6) Uani 0.50 1 d PU . 5
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 O1 179.4(2) 3_755 .
O1 Co1 N2 88.33(15) 3_755 .
O1 Co1 N2 92.07(15) . .
O1 Co1 N2 92.07(15) 3_755 3_755
O1 Co1 N2 88.33(15) . 3_755
N2 Co1 N2 92.1(2) . 3_755
O1 Co1 N1 90.41(15) 3_755 .
O1 Co1 N1 89.19(15) . .
N2 Co1 N1 88.89(14) . .
N2 Co1 N1 177.36(16) 3_755 .
O1 Co1 N1 89.19(15) 3_755 3_755
O1 Co1 N1 90.41(15) . 3_755
N2 Co1 N1 177.36(16) . 3_755
N2 Co1 N1 88.89(14) 3_755 3_755
N1 Co1 N1 90.23(19) . 3_755
C3 N1 C1 116.3(4) . .
C3 N1 Co1 123.3(3) . .
C1 N1 Co1 120.4(3) . .
C16 N2 C15 117.3(4) . .
C16 N2 Co1 119.0(3) . .
C15 N2 Co1 123.6(3) . .
C9 O2 C20 114.9(4) . .
C10 O3 C22 114.7(4) . .
N1 C1 C2 123.0(4) . .
C1 C2 C5 120.1(4) . .
N1 C3 C4 124.0(4) . .
C3 C4 C5 119.6(4) . .
C4 C5 C2 116.9(4) . .
C4 C5 C6 123.8(4) . .
C2 C5 C6 119.3(4) . .
C9 C6 C7 118.0(4) . .
C9 C6 C5 123.3(4) . .
C7 C6 C5 118.7(4) . .
C8 C7 C6 121.5(4) . .
C7 C8 C11 120.8(4) . .
O2 C9 C6 119.2(4) . .
O2 C9 C10 119.8(4) . .
C6 C9 C10 120.6(4) . .
O3 C10 C9 120.3(4) . .
O3 C10 C11 119.2(4) . .
C9 C10 C11 120.5(4) . .
C8 C11 C10 118.5(4) . .
C8 C11 C12 120.8(4) . .
C10 C11 C12 120.6(4) . .
C13 C12 C14 117.4(4) . .
C13 C12 C11 120.2(4) . .
C14 C12 C11 122.4(4) . .
C12 C13 C15 119.9(5) . 8_755
C16 C14 C12 119.5(4) 8_755 .
N2 C15 C13 122.7(5) . 8_765
N2 C16 C14 123.0(4) . 8_765
O2 C20 C21 108.3(5) . .
O4 C21 C20 115.6(5) . .
O3 C22 C23 103.1(11) . .
O3 C22 C24 110.5(11) . .
C23 C22 C24 20.3(7) . .
O6 C23 C22 115.5(12) . .
O5 C24 C22 115.3(17) . .
O10 N10 O11 119.0(15) . .
O10 N10 O12 116.4(15) . .
O11 N10 O12 120.4(15) . .
N10 O11 O12 29.7(8) . .
N10 O12 O11 29.9(8) . .
O17 N11 O15 109(2) . .
O17 N11 O16 120.2(17) . .
O15 N11 O16 127(2) . .
N11 O16 O17 30.3(9) . .
N11 O17 O16 29.5(9) . .
O3W O1W O2W 54.5(19) 3_755 .
O3W O1W O3W 8.7(8) 3_755 .
O2W O1W O3W 61.0(14) . .
O4W O2W O3W 98(3) . 3_755
O4W O2W O1W 141(3) . .
O3W O2W O1W 48.2(18) 3_755 .
O4W O2W O3W 79.6(19) . .
O3W O2W O3W 19(3) 3_755 .
O1W O2W O3W 66.0(17) . .
O3W O3W O1W 154.6(19) 3_755 3_755
O3W O3W O2W 120(8) 3_755 3_755
O1W O3W O2W 77(2) 3_755 3_755
O3W O3W O1W 16.7(15) 3_755 .
O1W O3W O1W 138(3) 3_755 .
O2W O3W O1W 130(4) 3_755 .
O3W O3W O2W 41(5) 3_755 .
O1W O3W O2W 150(4) 3_755 .
O2W O3W O2W 118(3) 3_755 .
O1W O3W O2W 53.0(13) . .
O3W O3W O4W 89(6) 3_755 .
O1W O3W O4W 107(3) 3_755 .
O2W O3W O4W 100.3(19) 3_755 .
O1W O3W O4W 99.1(17) . .
O2W O3W O4W 48.1(14) . .
O3W O3W O4W 74(6) 3_755 3_755
O1W O3W O4W 119(3) 3_755 3_755
O2W O3W O4W 46(2) 3_755 3_755
O1W O3W O4W 85(2) . 3_755
O2W O3W O4W 85.4(18) . 3_755
O4W O3W O4W 103.5(18) . 3_755
O2W O4W O3W 52.2(15) . .
O2W O4W O3W 35.6(12) . 3_755
O3W O4W O3W 16.6(11) . 3_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.094(4) 3_755
Co1 O1 2.094(4) .
Co1 N2 2.145(4) .
Co1 N2 2.145(4) 3_755
Co1 N1 2.158(4) .
Co1 N1 2.158(4) 3_755
N1 C3 1.341(6) .
N1 C1 1.355(6) .
N2 C16 1.347(6) .
N2 C15 1.345(6) .
O2 C9 1.388(5) .
O2 C20 1.443(6) .
O3 C10 1.376(5) .
O3 C22 1.441(7) .
C1 C2 1.389(6) .
C2 C5 1.391(6) .
C3 C4 1.385(6) .
C4 C5 1.390(6) .
C5 C6 1.492(6) .
C6 C9 1.396(6) .
C6 C7 1.407(6) .
C7 C8 1.376(6) .
C8 C11 1.395(7) .
C9 C10 1.401(6) .
C10 C11 1.405(6) .
C11 C12 1.495(6) .
C12 C13 1.384(7) .
C12 C14 1.393(7) .
C13 C15 1.390(6) 8_755
C14 C16 1.386(6) 8_755
C15 C13 1.390(6) 8_765
C16 C14 1.386(6) 8_765
C20 C21 1.521(7) .
C21 O4 1.373(8) .
C22 C23 1.527(13) .
C22 C24 1.535(13) .
C23 O6 1.353(19) .
C24 O5 1.35(3) .
N10 O10 1.240(15) .
N10 O11 1.229(14) .
N10 O12 1.221(14) .
O11 O12 2.13(2) .
N11 O17 1.236(15) .
N11 O15 1.213(15) .
N11 O16 1.203(14) .
O16 O17 2.114(19) .
O1W O3W 0.94(2) 3_755
O1W O2W 1.22(3) .
O1W O3W 1.40(2) .
O2W O4W 1.26(3) .
O2W O3W 1.02(3) 3_755
O2W O3W 1.34(3) .
O3W O3W 0.50(4) 3_755
O3W O1W 0.94(2) 3_755
O3W O2W 1.02(3) 3_755
O3W O4W 1.67(4) .
O3W O4W 1.74(4) 3_755
O4W O3W 1.74(4) 3_755
