#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:42:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180481 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/50/7215036.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_7215036
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         'C62 H40 Co3 N4 O15, O'
_chemical_formula_sum            'C62 H42 Co3 N4 O16'
_chemical_formula_weight         1275.79
_chemical_name_common            (Co3(obc)3(bpy)2)(H2O)
_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                 97.497(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.213(3)
_cell_length_b                   16.590(2)
_cell_length_c                   23.677(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     5924.6(16)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5391
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.8401
_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             2596
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.206
_refine_diff_density_min         -4.518
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1141P)²+29.4738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.2036
_reflns_number_gt                3734
_reflns_number_total             5187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25099c.txt
_cod_data_source_block           co3mi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
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        5924.7(16)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7215036
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 0.31210(5) 0.05022(4) 0.50294(3) 0.0258(2) Uani 1 1 d .
Co2 Co 0.2500 0.2500 0.5000 0.0235(3) Uani 1 2 d S
O1 O 0.4277(2) 0.1079(2) 0.52627(17) 0.0327(9) Uani 1 1 d .
O4 O 0.2689(3) 0.0781(3) 0.57865(18) 0.0399(10) Uani 1 1 d .
O5 O 0.3755(3) 0.2298(2) 0.54583(17) 0.0328(9) Uani 1 1 d .
O6 O 0.1831(3) 0.1860(3) 0.55786(16) 0.0341(9) Uani 1 1 d .
O8 O 0.0000 0.0142(5) 0.7500 0.121(5) Uani 1 2 d S
N1 N 0.1977(3) -0.0230(3) 0.4839(2) 0.0405(13) Uani 1 1 d .
N2 N 0.3553(3) -0.0615(3) 0.5381(2) 0.0300(11) Uani 1 1 d .
C1 C 0.4336(4) 0.1762(3) 0.5504(2) 0.0268(12) Uani 1 1 d .
C2 C 0.5189(4) 0.1928(3) 0.5880(2) 0.0272(12) Uani 1 1 d .
C3 C 0.5873(4) 0.1382(4) 0.5917(3) 0.0344(13) Uani 1 1 d .
H3 H 0.5810 0.0916 0.5697 0.041 Uiso 1 1 calc R
C4 C 0.6656(4) 0.1512(4) 0.6278(3) 0.0389(15) Uani 1 1 d .
H4 H 0.7111 0.1134 0.6305 0.047 Uiso 1 1 calc R
C6 C 0.6068(4) 0.2763(4) 0.6566(3) 0.0443(16) Uani 1 1 d .
H6 H 0.6128 0.3229 0.6787 0.053 Uiso 1 1 calc R
C7 C 0.5290(4) 0.2618(4) 0.6203(3) 0.0373(14) Uani 1 1 d .
H7 H 0.4833 0.2993 0.6179 0.045 Uiso 1 1 calc R
C15 C 0.2071(4) 0.1257(3) 0.5866(2) 0.0280(12) Uani 1 1 d .
C16 C 0.1570(4) 0.1038(4) 0.6351(2) 0.0328(13) Uani 1 1 d .
C17 C 0.1769(5) 0.0322(4) 0.6647(3) 0.0515(19) Uani 1 1 d .
H17 H 0.2255 0.0017 0.6574 0.062 Uiso 1 1 calc R
C18 C 0.1255(6) 0.0065(4) 0.7045(4) 0.072(3) Uani 1 1 d .
H18 H 0.1390 -0.0416 0.7240 0.086 Uiso 1 1 calc R
C19 C 0.0539(6) 0.0515(4) 0.7159(3) 0.062(2) Uani 1 1 d .
C20 C 0.0344(5) 0.1248(4) 0.6896(3) 0.0482(17) Uani 1 1 d .
H20 H -0.0131 0.1558 0.6980 0.058 Uiso 1 1 calc R
C21 C 0.0886(4) 0.1508(4) 0.6499(3) 0.0388(14) Uani 1 1 d .
H21 H 0.0783 0.2011 0.6330 0.047 Uiso 1 1 calc R
C22 C 0.1205(5) -0.0008(5) 0.4550(3) 0.0541(19) Uani 1 1 d .
H22 H 0.1175 0.0486 0.4363 0.065 Uiso 1 1 calc R
C23 C 0.0455(5) -0.0468(5) 0.4514(4) 0.060(2) Uani 1 1 d .
H23 H -0.0067 -0.0293 0.4301 0.073 Uiso 1 1 calc R
C24 C 0.0482(5) -0.1197(5) 0.4799(4) 0.062(2) Uani 1 1 d .
H24 H -0.0023 -0.1515 0.4792 0.075 Uiso 1 1 calc R
C25 C 0.1277(5) -0.1440(4) 0.5094(3) 0.0527(18) Uani 1 1 d .
H25 H 0.1315 -0.1930 0.5286 0.063 Uiso 1 1 calc R
C26 C 0.2024(4) -0.0954(4) 0.5107(3) 0.0378(14) Uani 1 1 d .
C27 C 0.2900(4) -0.1171(4) 0.5398(3) 0.0359(14) Uani 1 1 d .
C28 C 0.3082(5) -0.1893(4) 0.5688(3) 0.0509(18) Uani 1 1 d .
H28 H 0.2634 -0.2269 0.5706 0.061 Uiso 1 1 calc R
C29 C 0.3923(5) -0.2048(5) 0.5945(3) 0.060(2) Uani 1 1 d .
H29 H 0.4045 -0.2527 0.6144 0.072 Uiso 1 1 calc R
C30 C 0.4591(5) -0.1494(4) 0.5910(3) 0.0521(18) Uani 1 1 d .
H30 H 0.5171 -0.1599 0.6071 0.063 Uiso 1 1 calc R
C31 C 0.4373(4) -0.0780(4) 0.5628(3) 0.0395(15) Uani 1 1 d .
H31 H 0.4815 -0.0397 0.5609 0.047 Uiso 1 1 calc R
C5 C 0.6750(4) 0.2209(4) 0.6597(3) 0.0397(15) Uani 1 1 d .
O2 O 0.7557(2) 0.3558(2) 0.94722(15) 0.0289(9) Uani 1 1 d .
O3 O 0.8355(3) 0.4500(2) 0.91416(16) 0.0372(10) Uani 1 1 d .
O7 O 0.7563(3) 0.2345(3) 0.69170(18) 0.0535(14) Uani 1 1 d .
C8 C 0.7586(4) 0.2741(4) 0.7435(3) 0.0415(16) Uani 1 1 d .
C9 C 0.8173(4) 0.3369(5) 0.7544(3) 0.0489(18) Uani 1 1 d .
H9 H 0.8504 0.3543 0.7264 0.059 Uiso 1 1 calc R
C10 C 0.8270(4) 0.3742(4) 0.8067(3) 0.0435(16) Uani 1 1 d .
H10 H 0.8667 0.4167 0.8141 0.052 Uiso 1 1 calc R
C11 C 0.7778(4) 0.3483(3) 0.8484(2) 0.0312(13) Uani 1 1 d .
C12 C 0.7171(4) 0.2856(4) 0.8370(2) 0.0360(14) Uani 1 1 d .
H12 H 0.6833 0.2684 0.8648 0.043 Uiso 1 1 calc R
C13 C 0.7075(4) 0.2492(4) 0.7841(3) 0.0439(16) Uani 1 1 d .
H13 H 0.6666 0.2078 0.7759 0.053 Uiso 1 1 calc R
C14 C 0.7907(4) 0.3870(3) 0.9062(2) 0.0280(12) Uani 1 1 d .
OW O 0.5000 0.0517(6) 0.7500 0.080 Uiso 1 2 d S
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 O4 91.22(17) . .
O1 Co1 N2 95.36(18) . .
O4 Co1 N2 88.42(17) . .
O1 Co1 N1 172.91(19) . .
O4 Co1 N1 88.1(2) . .
N2 Co1 N1 77.6(2) . .
O1 Co1 O2 95.04(16) . 8_455
O4 Co1 O2 103.09(15) . 8_455
N2 Co1 O2 164.30(17) . 8_455
N1 Co1 O2 91.98(18) . 8_455
O1 Co1 O3 91.08(17) . 8_455
O4 Co1 O3 163.79(16) . 8_455
N2 Co1 O3 107.34(16) . 8_455
N1 Co1 O3 91.50(19) . 8_455
O2 Co1 O3 60.72(14) 8_455 8_455
O1 Co1 C14 93.34(17) . 8_455
O4 Co1 C14 133.82(17) . 8_455
N2 Co1 C14 136.62(18) . 8_455
N1 Co1 C14 92.20(19) . 8_455
O2 Co1 C14 30.74(16) 8_455 8_455
O3 Co1 C14 29.98(16) 8_455 8_455
O5 Co2 O5 180 . 7_556
O5 Co2 O6 93.89(16) . .
O5 Co2 O6 86.11(16) 7_556 .
O5 Co2 O6 86.11(16) . 7_556
O5 Co2 O6 93.89(16) 7_556 7_556
O6 Co2 O6 180 . 7_556
O5 Co2 O2 93.85(14) . 8_455
O5 Co2 O2 86.15(14) 7_556 8_455
O6 Co2 O2 91.50(15) . 8_455
O6 Co2 O2 88.50(15) 7_556 8_455
O5 Co2 O2 86.15(14) . 2_656
O5 Co2 O2 93.85(14) 7_556 2_656
O6 Co2 O2 88.50(15) . 2_656
O6 Co2 O2 91.50(15) 7_556 2_656
O2 Co2 O2 180 8_455 2_656
C1 O1 Co1 123.8(4) . .
C15 O4 Co1 127.2(4) . .
C1 O5 Co2 138.2(4) . .
C15 O6 Co2 129.4(4) . .
C19 O8 C19 126.4(8) 2_556 .
C22 N1 C26 118.3(6) . .
C22 N1 Co1 126.5(5) . .
C26 N1 Co1 114.6(4) . .
C31 N2 C27 119.5(5) . .
C31 N2 Co1 125.5(4) . .
C27 N2 Co1 114.7(4) . .
O5 C1 O1 126.2(5) . .
O5 C1 C2 117.9(5) . .
O1 C1 C2 115.9(5) . .
C3 C2 C7 119.0(5) . .
C3 C2 C1 120.4(5) . .
C7 C2 C1 120.5(5) . .
C2 C3 C4 121.2(6) . .
C5 C4 C3 119.1(6) . .
C5 C6 C7 119.4(6) . .
C2 C7 C6 120.8(6) . .
O6 C15 O4 126.7(5) . .
O6 C15 C16 118.2(5) . .
O4 C15 C16 115.0(5) . .
C21 C16 C17 118.4(6) . .
C21 C16 C15 122.0(5) . .
C17 C16 C15 119.5(5) . .
C18 C17 C16 120.4(7) . .
C17 C18 C19 120.2(7) . .
O8 C19 C18 114.8(7) . .
O8 C19 C20 123.6(7) . .
C18 C19 C20 121.3(6) . .
C19 C20 C21 117.7(6) . .
C16 C21 C20 121.7(6) . .
N1 C22 C23 123.4(7) . .
C22 C23 C24 119.1(7) . .
C25 C24 C23 118.2(7) . .
C24 C25 C26 120.2(7) . .
N1 C26 C25 120.7(6) . .
N1 C26 C27 115.3(5) . .
C25 C26 C27 124.0(6) . .
N2 C27 C28 120.0(6) . .
N2 C27 C26 116.2(5) . .
C28 C27 C26 123.8(6) . .
C29 C28 C27 119.8(7) . .
C28 C29 C30 120.0(7) . .
C31 C30 C29 117.9(7) . .
N2 C31 C30 122.7(6) . .
C4 C5 C6 120.5(6) . .
C4 C5 O7 117.3(6) . .
C6 C5 O7 122.2(6) . .
C14 O2 Co1 90.0(3) . 8_556
C14 O2 Co2 145.2(4) . 2_656
Co1 O2 Co2 106.09(15) 8_556 2_656
C14 O3 Co1 89.4(3) . 8_556
C5 O7 C8 118.6(5) . .
C9 C8 C13 120.6(6) . .
C9 C8 O7 117.8(6) . .
C13 C8 O7 121.6(6) . .
C8 C9 C10 120.0(6) . .
C9 C10 C11 119.9(6) . .
C10 C11 C12 120.0(6) . .
C10 C11 C14 119.9(5) . .
C12 C11 C14 120.1(5) . .
C13 C12 C11 119.4(6) . .
C8 C13 C12 120.0(6) . .
O3 C14 O2 119.9(5) . .
O3 C14 C11 120.0(5) . .
O2 C14 C11 120.1(5) . .
O3 C14 Co1 60.6(3) . 8_556
O2 C14 Co1 59.3(3) . 8_556
C11 C14 Co1 179.2(4) . 8_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.015(4) .
Co1 O4 2.041(4) .
Co1 N2 2.102(5) .
Co1 N1 2.122(5) .
Co1 O2 2.148(4) 8_455
Co1 O3 2.177(4) 8_455
Co1 C14 2.499(6) 8_455
Co2 O5 2.096(4) .
Co2 O5 2.096(4) 7_556
Co2 O6 2.098(4) .
Co2 O6 2.098(4) 7_556
Co2 O2 2.163(4) 8_455
Co2 O2 2.163(4) 2_656
O1 C1 1.267(7) .
O4 C15 1.260(7) .
O5 C1 1.249(7) .
O6 C15 1.237(7) .
O8 C19 1.372(7) 2_556
O8 C19 1.372(7) .
N1 C22 1.332(8) .
N1 C26 1.355(8) .
N2 C31 1.334(8) .
N2 C27 1.361(7) .
C1 C2 1.500(8) .
C2 C3 1.373(8) .
C2 C7 1.375(8) .
C3 C4 1.390(8) .
C4 C5 1.378(9) .
C6 C5 1.381(9) .
C6 C7 1.389(8) .
C15 C16 1.505(8) .
C16 C21 1.383(8) .
C16 C17 1.391(9) .
C17 C18 1.371(9) .
C18 C19 1.374(11) .
C19 C20 1.382(10) .
C20 C21 1.395(9) .
C22 C23 1.367(10) .
C23 C24 1.383(12) .
C24 C25 1.374(11) .
C25 C26 1.390(9) .
C26 C27 1.464(9) .
C27 C28 1.389(9) .
C28 C29 1.368(11) .
C29 C30 1.381(10) .
C30 C31 1.379(9) .
C5 O7 1.383(7) .
O2 C14 1.277(7) .
O2 Co1 2.148(4) 8_556
O2 Co2 2.163(4) 2_656
O3 C14 1.249(7) .
O3 Co1 2.177(4) 8_556
O7 C8 1.388(7) .
C8 C9 1.375(9) .
C8 C13 1.376(9) .
C9 C10 1.375(9) .
C10 C11 1.383(8) .
C11 C12 1.394(8) .
C11 C14 1.500(8) .
C12 C13 1.381(8) .
C14 Co1 2.499(6) 8_556
