#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:42:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180481 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/50/7215037.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_7215037
loop_
_publ_author_name
'Kim, YooJin'
'Jung, Duk-Young'
_publ_section_title
;
 Structure evolution and coordination modes of metal-carboxylate
 frameworks with robust linear trinuclear complexes as building units
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4567
_journal_paper_doi               10.1039/c2ce25099c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C66 H40 Co3 N4 O15'
_chemical_formula_sum            'C66 H40 Co3 N4 O15'
_chemical_formula_weight         1305.81
_chemical_name_common            Co3(obc)3(phen)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                 91.021(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.138(2)
_cell_length_b                   16.501(2)
_cell_length_c                   25.844(4)
_cell_measurement_reflns_used    3794
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.39
_cell_volume                     6454.6(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19222
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.8999
_exptl_absorpt_correction_T_min  0.8195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2660
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0599
_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)+(0.0810P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1692
_reflns_number_gt                4036
_reflns_number_total             7542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25099c.txt
_cod_data_source_block           cophen
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        6454.8(15)
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7215037
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
Co1 Co 0.47004(4) 0.17747(3) 0.50601(2) 0.03410(18) Uani 1 1 d .
Co2 Co 0.2500 0.2500 0.5000 0.0280(2) Uani 1 2 d S
N1 N 0.5493(3) 0.2538(2) 0.55529(14) 0.0466(9) Uani 1 1 d .
N2 N 0.5982(2) 0.1276(2) 0.49834(13) 0.0392(8) Uani 1 1 d .
O2 O 0.35406(18) 0.21325(17) 0.55437(9) 0.0359(6) Uani 1 1 d .
O3 O 0.44044(19) 0.11003(17) 0.57425(10) 0.0439(7) Uani 1 1 d .
O4 O 0.4646(2) 0.2667(2) 0.45459(12) 0.0547(9) Uani 1 1 d .
O7 O 0.2401(2) 0.13490(19) 0.78742(11) 0.0561(9) Uani 1 1 d .
O8 O 0.5000 0.4675(2) 0.2500 0.0497(11) Uani 1 2 d S
C2 C 0.3105(3) -0.0428(2) 0.89551(14) 0.0341(9) Uani 1 1 d .
C3 C 0.3703(3) 0.0173(3) 0.88252(15) 0.0406(10) Uani 1 1 d .
H3 H 0.4255 0.0187 0.8989 0.049 Uiso 1 1 calc R
C4 C 0.3492(3) 0.0754(3) 0.84549(16) 0.0454(11) Uani 1 1 d .
H4 H 0.3899 0.1152 0.8370 0.055 Uiso 1 1 calc R
C5 C 0.2673(3) 0.0733(3) 0.82153(15) 0.0447(11) Uani 1 1 d .
C6 C 0.2066(3) 0.0136(3) 0.83295(16) 0.0513(12) Uani 1 1 d .
H6 H 0.1519 0.0121 0.8161 0.062 Uiso 1 1 calc R
C7 C 0.2290(3) -0.0443(3) 0.87009(16) 0.0454(11) Uani 1 1 d .
H7 H 0.1885 -0.0847 0.8780 0.054 Uiso 1 1 calc R
C8 C 0.2766(3) 0.1374(3) 0.73855(15) 0.0415(11) Uani 1 1 d .
C9 C 0.3309(3) 0.0773(3) 0.71928(16) 0.0497(12) Uani 1 1 d .
H9 H 0.3460 0.0325 0.7394 0.060 Uiso 1 1 calc R
C10 C 0.3623(3) 0.0850(3) 0.66936(16) 0.0484(12) Uani 1 1 d .
H10 H 0.3989 0.0449 0.6563 0.058 Uiso 1 1 calc R
C11 C 0.3401(3) 0.1513(2) 0.63845(14) 0.0335(9) Uani 1 1 d .
C12 C 0.2855(3) 0.2105(2) 0.65841(15) 0.0374(10) Uani 1 1 d .
H12 H 0.2697 0.2549 0.6381 0.045 Uiso 1 1 calc R
C13 C 0.2539(3) 0.2043(3) 0.70822(15) 0.0415(10) Uani 1 1 d .
H13 H 0.2178 0.2447 0.7214 0.050 Uiso 1 1 calc R
C14 C 0.3784(3) 0.1581(2) 0.58593(15) 0.0352(9) Uani 1 1 d .
C15 C 0.4041(3) 0.3130(3) 0.43690(15) 0.0364(10) Uani 1 1 d .
C16 C 0.4258(3) 0.3534(2) 0.38588(14) 0.0330(9) Uani 1 1 d .
C17 C 0.3816(3) 0.4202(2) 0.36747(15) 0.0398(10) Uani 1 1 d .
H17 H 0.3356 0.4419 0.3865 0.048 Uiso 1 1 calc R
C18 C 0.4041(3) 0.4561(3) 0.32096(15) 0.0402(10) Uani 1 1 d .
H18 H 0.3731 0.5009 0.3086 0.048 Uiso 1 1 calc R
C19 C 0.4734(3) 0.4244(3) 0.29329(14) 0.0375(10) Uani 1 1 d .
C20 C 0.5169(3) 0.3560(3) 0.31011(15) 0.0427(10) Uani 1 1 d .
H20 H 0.5620 0.3337 0.2907 0.051 Uiso 1 1 calc R
C21 C 0.4927(3) 0.3207(3) 0.35640(15) 0.0405(10) Uani 1 1 d .
H21 H 0.5218 0.2742 0.3679 0.049 Uiso 1 1 calc R
C22 C 0.5226(4) 0.3156(3) 0.5830(2) 0.0771(18) Uani 1 1 d .
H22 H 0.4639 0.3317 0.5797 0.092 Uiso 1 1 calc R
C23 C 0.5775(5) 0.3582(4) 0.6168(3) 0.107(3) Uani 1 1 d .
H23 H 0.5555 0.4010 0.6362 0.129 Uiso 1 1 calc R
C24 C 0.6646(5) 0.3363(4) 0.6214(3) 0.095(2) Uani 1 1 d .
H24 H 0.7023 0.3641 0.6439 0.113 Uiso 1 1 calc R
C25 C 0.6967(4) 0.2721(3) 0.59197(19) 0.0570(13) Uani 1 1 d .
C26 C 0.6347(3) 0.2326(3) 0.55909(16) 0.0427(11) Uani 1 1 d .
C27 C 0.6626(3) 0.1645(3) 0.52831(15) 0.0390(10) Uani 1 1 d .
C28 C 0.7504(3) 0.1387(3) 0.52990(18) 0.0504(12) Uani 1 1 d .
C29 C 0.7723(3) 0.0709(3) 0.5009(2) 0.0646(15) Uani 1 1 d .
H29 H 0.8301 0.0517 0.5011 0.078 Uiso 1 1 calc R
C30 C 0.7078(3) 0.0323(3) 0.47175(19) 0.0605(14) Uani 1 1 d .
H30 H 0.7217 -0.0135 0.4525 0.073 Uiso 1 1 calc R
C31 C 0.6215(3) 0.0623(3) 0.47127(17) 0.0483(11) Uani 1 1 d .
H31 H 0.5787 0.0357 0.4514 0.058 Uiso 1 1 calc R
C32 C 0.7862(4) 0.2448(3) 0.5928(2) 0.0666(15) Uani 1 1 d .
H32 H 0.8275 0.2706 0.6141 0.080 Uiso 1 1 calc R
C33 C 0.8119(3) 0.1820(4) 0.5630(2) 0.0649(15) Uani 1 1 d .
H33 H 0.8709 0.1663 0.5639 0.078 Uiso 1 1 calc R
O1 O 0.4107(2) -0.09914(19) 0.95683(11) 0.0487(8) Uani 1 1 d .
O5 O 0.27546(19) -0.15532(17) 0.94875(10) 0.0406(7) Uani 1 1 d .
C1 C 0.3338(3) -0.1045(2) 0.93716(14) 0.0332(9) Uani 1 1 d .
O6 O 0.33140(19) 0.32746(17) 0.45705(11) 0.0425(7) 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
O4 Co1 O1 92.33(14) . 6
O4 Co1 N2 104.63(13) . .
O1 Co1 N2 95.20(13) 6 .
O4 Co1 O3 158.64(13) . .
O1 Co1 O3 95.10(12) 6 .
N2 Co1 O3 94.62(12) . .
O4 Co1 N1 88.75(14) . .
O1 Co1 N1 172.45(14) 6 .
N2 Co1 N1 77.31(14) . .
O3 Co1 N1 86.51(13) . .
O4 Co1 O2 98.84(12) . .
O1 Co1 O2 100.10(11) 6 .
N2 Co1 O2 151.34(11) . .
O3 Co1 O2 60.14(10) . .
N1 Co1 O2 87.11(13) . .
O5 Co2 O5 180 4_556 6
O5 Co2 O6 89.81(11) 4_556 .
O5 Co2 O6 90.19(11) 6 .
O5 Co2 O6 90.19(11) 4_556 7_556
O5 Co2 O6 89.81(11) 6 7_556
O6 Co2 O6 180 . 7_556
O5 Co2 O2 86.48(10) 4_556 .
O5 Co2 O2 93.52(10) 6 .
O6 Co2 O2 94.92(11) . .
O6 Co2 O2 85.08(11) 7_556 .
O5 Co2 O2 93.52(10) 4_556 7_556
O5 Co2 O2 86.48(10) 6 7_556
O6 Co2 O2 85.08(11) . 7_556
O6 Co2 O2 94.92(11) 7_556 7_556
O2 Co2 O2 180 . 7_556
C22 N1 C26 117.9(4) . .
C22 N1 Co1 127.3(4) . .
C26 N1 Co1 114.7(3) . .
C31 N2 C27 117.5(4) . .
C31 N2 Co1 127.8(3) . .
C27 N2 Co1 114.6(3) . .
C14 O2 Co2 144.1(3) . .
C14 O2 Co1 87.0(2) . .
Co2 O2 Co1 106.08(10) . .
C14 O3 Co1 92.2(2) . .
C15 O4 Co1 135.1(3) . .
C8 O7 C5 118.4(3) . .
C19 O8 C19 118.5(4) . 2_655
C3 C2 C7 118.4(4) . .
C3 C2 C1 120.5(4) . .
C7 C2 C1 121.1(4) . .
C2 C3 C4 121.2(4) . .
C5 C4 C3 119.2(4) . .
C4 C5 C6 121.2(4) . .
C4 C5 O7 121.2(4) . .
C6 C5 O7 117.5(4) . .
C5 C6 C7 118.8(4) . .
C2 C7 C6 121.2(4) . .
C9 C8 O7 123.6(4) . .
C9 C8 C13 120.4(4) . .
O7 C8 C13 115.9(4) . .
C8 C9 C10 118.9(4) . .
C9 C10 C11 121.5(4) . .
C12 C11 C10 118.7(4) . .
C12 C11 C14 122.0(3) . .
C10 C11 C14 119.3(4) . .
C13 C12 C11 120.8(4) . .
C12 C13 C8 119.7(4) . .
O3 C14 O2 120.1(4) . .
O3 C14 C11 118.1(3) . .
O2 C14 C11 121.7(4) . .
O6 C15 O4 126.8(4) . .
O6 C15 C16 118.9(4) . .
O4 C15 C16 114.3(4) . .
C17 C16 C21 118.7(4) . .
C17 C16 C15 122.9(4) . .
C21 C16 C15 118.5(4) . .
C16 C17 C18 121.1(4) . .
C19 C18 C17 119.2(4) . .
C20 C19 C18 120.7(4) . .
C20 C19 O8 122.0(4) . .
C18 C19 O8 117.1(4) . .
C19 C20 C21 119.1(4) . .
C20 C21 C16 121.1(4) . .
N1 C22 C23 123.4(6) . .
C24 C23 C22 119.0(6) . .
C23 C24 C25 119.8(5) . .
C24 C25 C26 116.3(5) . .
C24 C25 C32 124.8(5) . .
C26 C25 C32 118.8(5) . .
N1 C26 C25 123.5(4) . .
N1 C26 C27 117.0(4) . .
C25 C26 C27 119.5(4) . .
N2 C27 C28 123.1(4) . .
N2 C27 C26 116.3(4) . .
C28 C27 C26 120.6(4) . .
C29 C28 C27 117.8(4) . .
C29 C28 C33 124.1(5) . .
C27 C28 C33 118.1(5) . .
C30 C29 C28 119.5(5) . .
C29 C30 C31 119.7(5) . .
N2 C31 C30 122.5(4) . .
C33 C32 C25 121.1(5) . .
C32 C33 C28 121.8(5) . .
C1 O1 Co1 127.3(3) . 6_556
C1 O5 Co2 142.0(3) . 4_546
O5 C1 O1 126.6(4) . .
O5 C1 C2 117.5(4) . .
O1 C1 C2 116.0(4) . .
C15 O6 Co2 129.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 1.984(3) .
Co1 O1 2.013(3) 6
Co1 N2 2.120(3) .
Co1 O3 2.140(3) .
Co1 N1 2.143(4) .
Co1 O2 2.252(3) .
Co2 O5 2.088(3) 4_556
Co2 O5 2.088(3) 6
Co2 O6 2.106(3) .
Co2 O6 2.106(3) 7_556
Co2 O2 2.178(3) .
Co2 O2 2.178(3) 7_556
N1 C22 1.314(6) .
N1 C26 1.342(6) .
N2 C31 1.336(5) .
N2 C27 1.376(5) .
O2 C14 1.272(4) .
O3 C14 1.270(5) .
O4 C15 1.271(5) .
O7 C8 1.388(5) .
O7 C5 1.402(5) .
O8 C19 1.391(4) .
O8 C19 1.391(4) 2_655
C2 C3 1.388(5) .
C2 C7 1.389(5) .
C2 C1 1.518(5) .
C3 C4 1.388(5) .
C4 C5 1.376(6) .
C5 C6 1.384(6) .
C6 C7 1.391(6) .
C8 C9 1.386(6) .
C8 C13 1.393(5) .
C9 C10 1.389(6) .
C10 C11 1.392(5) .
C11 C12 1.386(5) .
C11 C14 1.490(5) .
C12 C13 1.384(5) .
C15 O6 1.249(5) .
C15 C16 1.519(5) .
C16 C17 1.371(5) .
C16 C21 1.388(6) .
C17 C18 1.388(5) .
C18 C19 1.382(5) .
C19 C20 1.374(6) .
C20 C21 1.386(5) .
C22 C23 1.386(8) .
C23 C24 1.371(9) .
C24 C25 1.395(8) .
C25 C26 1.414(6) .
C25 C32 1.428(7) .
C26 C27 1.443(6) .
C27 C28 1.396(6) .
C28 C29 1.391(7) .
C28 C33 1.444(7) .
C29 C30 1.378(7) .
C30 C31 1.397(6) .
C32 C33 1.351(7) .
O1 C1 1.265(5) .
O1 Co1 2.013(3) 6_556
O5 C1 1.258(5) .
O5 Co2 2.088(3) 4_546
