#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:52:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179601 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/65/4506550.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_4506550
loop_
_publ_author_name
'Kim, Dongwook'
'Song, Xiaokai'
'Yoon, Jung Hee'
'Lah, Myoung Soo'
_publ_section_title
;
 3,6-Connected Metal--Organic Frameworks Based on Triscarboxylate as a
 3-Connected Organic Node and a Linear Trinuclear Co3(COO)6Secondary
 Building Unit as a 6-Connected Node
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4186
_journal_paper_doi               10.1021/cg300686n
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C62 H48 Co3 N2 O14'
_chemical_formula_weight         1221.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   25.472(4)
_cell_length_b                   25.472(4)
_cell_length_c                   13.143(3)
_cell_measurement_reflns_used    8672
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.17
_cell_volume                     7385(2)
_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_collection       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_molecular_graphics    'Diamond 3.1e,ORTEP3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'imaging plate'
_diffrn_measurement_method       '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  0.0990
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            84810
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.5836
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Rigaku Rapid Auto'
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    0.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1881
_exptl_crystal_size_max          1.12
_exptl_crystal_size_mid          0.84
_exptl_crystal_size_min          0.56
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         8672
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0800
_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)+(0.1818P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2238
_refine_ls_wR_factor_ref         0.2319
_reflns_number_gt                7237
_reflns_number_total             8672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300686n_si_003.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P3(2)21
_cod_database_code               4506550
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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 0.31524(3) 0.31524(3) 0.0000 0.0554(3) Uani 1 2 d S . .
Co2 Co 0.38910(3) 0.27655(3) 0.19119(6) 0.0626(2) Uani 1 1 d . . .
O1 O 0.3331(2) 0.2762(2) 0.3041(3) 0.0751(11) Uani 1 1 d . . .
O2 O 0.32708(18) 0.31261(16) 0.1574(3) 0.0646(9) Uani 1 1 d . . .
O3 O 0.1074(2) 0.65072(19) 0.2046(4) 0.0791(11) Uani 1 1 d . . .
O4 O 0.06418(17) 0.65468(17) 0.3509(3) 0.0663(9) Uani 1 1 d . . .
O5 O -0.20732(19) 0.13993(18) 0.7640(3) 0.0736(10) Uani 1 1 d . . .
O6 O -0.22292(16) 0.06797(16) 0.6508(3) 0.0629(8) Uani 1 1 d . . .
C1 C 0.3088(3) 0.2989(2) 0.2471(4) 0.0646(13) Uani 1 1 d . . .
C2 C 0.2605(3) 0.3100(3) 0.2888(4) 0.0666(13) Uani 1 1 d . . .
C3 C 0.2299(3) 0.2820(3) 0.3737(5) 0.0766(15) Uani 1 1 d . . .
H3 H 0.2402 0.2560 0.4096 0.092 Uiso 1 1 calc R . .
C4 C 0.1825(3) 0.2907(3) 0.4105(5) 0.0769(16) Uani 1 1 d . . .
H4 H 0.1606 0.2697 0.4696 0.092 Uiso 1 1 calc R . .
C5 C 0.1680(3) 0.3295(3) 0.3607(4) 0.0644(12) Uani 1 1 d . . .
C6 C 0.2025(2) 0.3599(2) 0.2735(4) 0.0625(12) Uani 1 1 d . . .
H6 H 0.1944 0.3879 0.2390 0.075 Uiso 1 1 calc R . .
C7 C 0.2473(2) 0.3500(2) 0.2378(4) 0.0586(11) Uani 1 1 d . . .
H7 H 0.2693 0.3704 0.1784 0.070 Uiso 1 1 calc R . .
C8 C 0.0850(2) 0.6316(2) 0.2931(5) 0.0641(13) Uani 1 1 d . . .
C9 C 0.0844(2) 0.5746(2) 0.3261(5) 0.0637(12) Uani 1 1 d . . .
C10 C 0.1090(3) 0.5481(3) 0.2642(5) 0.0708(14) Uani 1 1 d . . .
H10 H 0.1285 0.5679 0.2027 0.085 Uiso 1 1 calc R . .
C11 C 0.1062(3) 0.4946(3) 0.2889(5) 0.0738(15) Uani 1 1 d . . .
H11 H 0.1223 0.4770 0.2440 0.089 Uiso 1 1 calc R . .
C12 C 0.0792(2) 0.4656(2) 0.3821(5) 0.0650(13) Uani 1 1 d . . .
C13 C 0.0566(3) 0.4930(3) 0.4453(4) 0.0645(13) Uani 1 1 d . . .
H13 H 0.0394 0.4752 0.5091 0.077 Uiso 1 1 calc R . .
C14 C 0.0587(3) 0.5463(3) 0.4164(5) 0.0680(14) Uani 1 1 d . . .
H14 H 0.0420 0.5638 0.4603 0.082 Uiso 1 1 calc R . .
C15 C -0.1940(3) 0.1199(2) 0.6885(4) 0.0619(12) Uani 1 1 d . . .
C16 C -0.1368(2) 0.1660(2) 0.6329(4) 0.0604(12) Uani 1 1 d . . .
C17 C -0.1117(3) 0.2286(3) 0.6591(5) 0.0789(17) Uani 1 1 d . . .
H17 H -0.1301 0.2404 0.7101 0.095 Uiso 1 1 calc R . .
C18 C -0.0613(3) 0.2707(3) 0.6100(6) 0.0792(17) Uani 1 1 d . . .
H18 H -0.0446 0.3119 0.6291 0.095 Uiso 1 1 calc R . .
C19 C -0.0329(3) 0.2567(3) 0.5334(4) 0.0672(13) Uani 1 1 d . . .
C20 C -0.0589(3) 0.1941(2) 0.5087(5) 0.0679(13) Uani 1 1 d . . .
H20 H -0.0412 0.1823 0.4562 0.081 Uiso 1 1 calc R . .
C21 C -0.1096(2) 0.1501(2) 0.5599(4) 0.0612(12) Uani 1 1 d . . .
H21 H -0.1253 0.1085 0.5438 0.073 Uiso 1 1 calc R . .
C22 C 0.1184(3) 0.3382(2) 0.3944(4) 0.0656(13) Uani 1 1 d . . .
C23 C 0.1204(2) 0.3951(2) 0.3769(5) 0.0654(13) Uani 1 1 d . . .
H23 H 0.1549 0.4267 0.3436 0.079 Uiso 1 1 calc R . .
C24 C 0.0740(3) 0.4060(2) 0.4069(4) 0.0627(12) Uani 1 1 d . . .
C25 C 0.0249(3) 0.3608(3) 0.4568(5) 0.0704(14) Uani 1 1 d . . .
H25 H -0.0071 0.3675 0.4774 0.084 Uiso 1 1 calc R . .
C26 C 0.0679(3) 0.2952(3) 0.4454(4) 0.0656(13) Uani 1 1 d . . .
H26 H 0.0650 0.2572 0.4589 0.079 Uiso 1 1 calc R . .
C27 C 0.0208(3) 0.3040(2) 0.4785(4) 0.0662(13) Uani 1 1 d . . .
O7 O 0.4407(2) 0.2447(3) 0.2547(4) 0.0951(14) Uani 1 1 d D . .
N11 N 0.4574(6) 0.1638(6) 0.2685(11) 0.128(5) Uani 0.566(11) 1 d PDU A 1
C281 C 0.4241(6) 0.1913(6) 0.2768(9) 0.099(4) Uani 0.566(11) 1 d PDU A 1
C291 C 0.3623(8) 0.1560(9) 0.3187(16) 0.144(7) Uani 0.566(11) 1 d PDU A 1
H29A H 0.3638 0.1380 0.3838 0.215 Uiso 0.566(11) 1 calc PR A 1
H29B H 0.3367 0.1237 0.2709 0.215 Uiso 0.566(11) 1 calc PR A 1
H29C H 0.3455 0.1827 0.3292 0.215 Uiso 0.566(11) 1 calc PR A 1
C301 C 0.4360(10) 0.1024(8) 0.3009(18) 0.149(7) Uani 0.566(11) 1 d PDU A 1
H30A H 0.4566 0.1027 0.3641 0.224 Uiso 0.566(11) 1 calc PR A 1
H30B H 0.4448 0.0807 0.2480 0.224 Uiso 0.566(11) 1 calc PR A 1
H30C H 0.3922 0.0821 0.3126 0.224 Uiso 0.566(11) 1 calc PR A 1
C311 C 0.5182(8) 0.1935(9) 0.2207(19) 0.139(7) Uani 0.566(11) 1 d PDU A 1
H31A H 0.5266 0.2320 0.1901 0.208 Uiso 0.566(11) 1 calc PR A 1
H31B H 0.5195 0.1670 0.1679 0.208 Uiso 0.566(11) 1 calc PR A 1
H31C H 0.5489 0.2012 0.2726 0.208 Uiso 0.566(11) 1 calc PR A 1
N12 N 0.5123(6) 0.2402(8) 0.3479(13) 0.116(6) Uani 0.434(11) 1 d PDU A 2
C282 C 0.4575(5) 0.2399(7) 0.3352(10) 0.088(5) Uani 0.434(11) 1 d PDU A 2
C292 C 0.4209(16) 0.2347(18) 0.4277(18) 0.186(14) Uani 0.434(11) 1 d PDU A 2
H29D H 0.4110 0.2673 0.4274 0.279 Uiso 0.434(11) 1 calc PR A 2
H29E H 0.4443 0.2380 0.4890 0.279 Uiso 0.434(11) 1 calc PR A 2
H29F H 0.3833 0.1954 0.4273 0.279 Uiso 0.434(11) 1 calc PR A 2
C302 C 0.5350(19) 0.239(2) 0.448(2) 0.26(2) Uani 0.434(11) 1 d PDU A 2
H30D H 0.5738 0.2398 0.4419 0.394 Uiso 0.434(11) 1 calc PR A 2
H30E H 0.5057 0.2017 0.4834 0.394 Uiso 0.434(11) 1 calc PR A 2
H30F H 0.5408 0.2742 0.4871 0.394 Uiso 0.434(11) 1 calc PR A 2
C312 C 0.5467(16) 0.249(2) 0.254(2) 0.203(16) Uani 0.434(11) 1 d PDU A 2
H31D H 0.5352 0.2693 0.2036 0.305 Uiso 0.434(11) 1 calc PR A 2
H31E H 0.5379 0.2092 0.2279 0.305 Uiso 0.434(11) 1 calc PR A 2
H31F H 0.5902 0.2734 0.2688 0.305 Uiso 0.434(11) 1 calc PR A 2
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
O2 Co1 O2 173.6(2) . 4
O2 Co1 O6 91.64(14) . 3_554
O2 Co1 O6 92.86(15) 4 3_554
O2 Co1 O6 92.86(15) . 6
O2 Co1 O6 91.64(14) 4 6
O6 Co1 O6 91.1(2) 3_554 6
O2 Co1 O4 87.94(15) . 5_665
O2 Co1 O4 87.30(15) 4 5_665
O6 Co1 O4 92.31(14) 3_554 5_665
O6 Co1 O4 176.52(15) 6 5_665
O2 Co1 O4 87.30(15) . 2_664
O2 Co1 O4 87.94(15) 4 2_664
O6 Co1 O4 176.51(15) 3_554 2_664
O6 Co1 O4 92.31(14) 6 2_664
O4 Co1 O4 84.3(2) 5_665 2_664
O3 Co2 O5 114.0(2) 5_665 3_554
O3 Co2 O7 96.4(2) 5_665 .
O5 Co2 O7 93.9(2) 3_554 .
O3 Co2 O1 125.7(2) 5_665 .
O5 Co2 O1 112.62(18) 3_554 .
O7 Co2 O1 106.7(2) . .
O3 Co2 O2 89.74(16) 5_665 .
O5 Co2 O2 93.79(16) 3_554 .
O7 Co2 O2 167.26(19) . .
O1 Co2 O2 60.90(14) . .
O3 Co2 C1 109.83(19) 5_665 .
O5 Co2 C1 104.49(18) 3_554 .
O7 Co2 C1 137.5(2) . .
O1 Co2 C1 30.83(18) . .
O2 Co2 C1 30.08(16) . .
C1 O1 Co2 93.8(3) . .
C1 O2 Co1 154.0(4) . .
C1 O2 Co2 86.5(3) . .
Co1 O2 Co2 110.63(16) . .
C8 O3 Co2 122.9(4) . 5_565
C8 O4 Co1 134.0(4) . 3_565
C15 O5 Co2 137.4(4) . 2
C15 O6 Co1 130.6(4) . 2
O2 C1 O1 118.7(5) . .
O2 C1 C2 121.2(5) . .
O1 C1 C2 120.0(5) . .
O2 C1 Co2 63.4(3) . .
O1 C1 Co2 55.3(3) . .
C2 C1 Co2 175.3(4) . .
C3 C2 C7 120.0(5) . .
C3 C2 C1 121.1(5) . .
C7 C2 C1 118.9(5) . .
C2 C3 C4 120.9(6) . .
C5 C4 C3 120.3(5) . .
C4 C5 C6 117.4(5) . .
C4 C5 C22 121.9(5) . .
C6 C5 C22 120.7(5) . .
C7 C6 C5 121.5(5) . .
C6 C7 C2 119.9(5) . .
O4 C8 O3 126.6(5) . .
O4 C8 C9 118.9(5) . .
O3 C8 C9 114.5(5) . .
C14 C9 C10 117.6(5) . .
C14 C9 C8 121.8(5) . .
C10 C9 C8 120.6(5) . .
C11 C10 C9 122.2(6) . .
C10 C11 C12 119.7(5) . .
C13 C12 C11 118.2(5) . .
C13 C12 C24 122.4(5) . .
C11 C12 C24 119.4(5) . .
C12 C13 C14 120.5(6) . .
C9 C14 C13 121.8(5) . .
O5 C15 O6 128.0(5) . .
O5 C15 C16 114.7(5) . .
O6 C15 C16 117.2(5) . .
C21 C16 C17 119.4(5) . .
C21 C16 C15 122.8(5) . .
C17 C16 C15 117.8(5) . .
C18 C17 C16 119.0(5) . .
C17 C18 C19 123.5(6) . .
C18 C19 C20 116.3(5) . .
C18 C19 C27 122.2(5) . .
C20 C19 C27 121.5(5) . .
C21 C20 C19 121.1(5) . .
C16 C21 C20 120.6(5) . .
C26 C22 C23 115.2(5) . .
C26 C22 C5 124.3(5) . .
C23 C22 C5 120.5(5) . .
C24 C23 C22 123.0(5) . .
C25 C24 C23 118.4(5) . .
C25 C24 C12 122.5(5) . .
C23 C24 C12 119.1(5) . .
C24 C25 C27 121.3(5) . .
C22 C26 C27 124.0(5) . .
C26 C27 C25 118.0(5) . .
C26 C27 C19 122.6(5) . .
C25 C27 C19 119.4(5) . .
C282 O7 C281 67.5(9) . .
C282 O7 Co2 138.9(8) . .
C281 O7 Co2 126.7(7) . .
C281 N11 C301 123.1(14) . .
C281 N11 C311 122.6(13) . .
C301 N11 C311 114.3(13) . .
O7 C281 N11 126.3(12) . .
O7 C281 C291 115.6(11) . .
N11 C281 C291 118.1(13) . .
C282 N12 C302 121(2) . .
C282 N12 C312 115.0(17) . .
C302 N12 C312 124(2) . .
O7 C282 N12 121.4(12) . .
O7 C282 C292 120.0(15) . .
N12 C282 C292 118.6(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.096(4) .
Co1 O2 2.096(4) 4
Co1 O6 2.121(4) 3_554
Co1 O6 2.121(4) 6
Co1 O4 2.137(4) 5_665
Co1 O4 2.137(4) 2_664
Co2 O3 1.970(4) 5_665
Co2 O5 1.972(4) 3_554
Co2 O7 2.038(5) .
Co2 O1 2.055(4) .
Co2 O2 2.233(4) .
Co2 C1 2.492(6) .
O1 C1 1.280(7) .
O2 C1 1.252(7) .
O3 C8 1.280(7) .
O3 Co2 1.970(4) 5_565
O4 C8 1.230(7) .
O4 Co1 2.137(4) 3_565
O5 C15 1.239(7) .
O5 Co2 1.972(4) 2
O6 C15 1.249(7) .
O6 Co1 2.121(4) 2
C1 C2 1.498(8) .
C2 C3 1.344(9) .
C2 C7 1.393(8) .
C3 C4 1.417(9) .
C4 C5 1.381(9) .
C5 C6 1.417(8) .
C5 C22 1.455(8) .
C6 C7 1.368(8) .
C8 C9 1.508(8) .
C9 C14 1.373(9) .
C9 C10 1.391(8) .
C10 C11 1.367(9) .
C11 C12 1.418(9) .
C12 C13 1.383(8) .
C12 C24 1.494(7) .
C13 C14 1.384(8) .
C15 C16 1.524(8) .
C16 C21 1.359(8) .
C16 C17 1.431(8) .
C17 C18 1.356(9) .
C18 C19 1.386(9) .
C19 C20 1.424(8) .
C19 C27 1.482(8) .
C20 C21 1.390(8) .
C22 C26 1.377(8) .
C22 C23 1.443(8) .
C23 C24 1.399(8) .
C24 C25 1.371(9) .
C25 C27 1.427(8) .
C26 C27 1.396(9) .
O7 C282 1.170(12) .
O7 C281 1.240(12) .
N11 C281 1.347(13) .
N11 C301 1.440(15) .
N11 C311 1.481(15) .
C281 C291 1.474(15) .
N12 C282 1.403(14) .
N12 C302 1.446(17) .
N12 C312 1.462(17) .
C282 C292 1.497(17) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.020 1340.7 54.0
2 0.010 0.499 -0.053 2211.5 65.1
