#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:31:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179635 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/99/4509987.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_4509987
loop_
_publ_author_name
'Wang, Hao'
'Yi, Fei-Yan'
'Dang, Song'
'Tian, Wan-Guo'
'Sun, Zhong-Ming'
_publ_section_title
;
 Rational Assembly of Co/Cd-MOFs Featuring Topological Variation
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              147
_journal_paper_doi               10.1021/cg4013334
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C31 H20 Co2 N6 O10'
_chemical_formula_weight         754.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.3420(10)
_cell_angle_beta                 101.2670(10)
_cell_angle_gamma                97.9440(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3615(5)
_cell_length_b                   11.5150(8)
_cell_length_c                   17.6730(12)
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      1.80
_cell_volume                     1446.97(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      106(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8034
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, G. M. (2008). SADABS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0405
_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)+(0.0514P)²+0.9386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                4583
_reflns_number_total             5619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4013334_si_002.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509987
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Co1 Co 0.65030(5) 0.83618(3) 0.46905(2) 0.01420(11) Uani 1 1 d .
Co2 Co 1.30677(5) 0.53871(4) 0.03670(2) 0.01765(12) Uani 1 1 d .
N1 N 0.7776(4) 0.5032(2) 0.41827(15) 0.0254(6) Uani 1 1 d .
N2 N 0.7085(4) 0.6719(2) 0.46192(16) 0.0269(6) Uani 1 1 d .
N3 N 1.1601(4) 0.4103(2) 0.23288(15) 0.0257(6) Uani 1 1 d .
N4 N 1.2887(4) 0.4855(3) 0.14152(16) 0.0270(6) Uani 1 1 d .
N5 N 0.8150(4) 0.0965(2) 0.33932(16) 0.0257(6) Uani 1 1 d .
N6 N 0.7387(4) -0.0672(2) 0.38996(16) 0.0278(6) Uani 1 1 d .
C1 C 0.8395(4) 0.4186(3) 0.36972(18) 0.0240(7) Uani 1 1 d .
C2 C 0.9574(5) 0.4572(3) 0.32144(18) 0.0257(7) Uani 1 1 d .
H2A H 0.9904 0.5390 0.3176 0.031 Uiso 1 1 calc R
C3 C 1.0259(4) 0.3738(3) 0.27891(18) 0.0245(7) Uani 1 1 d .
C4 C 0.9803(5) 0.2548(3) 0.28419(19) 0.0266(7) Uani 1 1 d .
H4A H 1.0295 0.1986 0.2551 0.032 Uiso 1 1 calc R
C5 C 0.8617(5) 0.2188(3) 0.33273(19) 0.0252(7) Uani 1 1 d .
C6 C 0.7881(4) 0.3000(3) 0.37552(19) 0.0251(7) Uani 1 1 d .
H6A H 0.7047 0.2747 0.4079 0.030 Uiso 1 1 calc R
C7 C 0.7450(5) 0.6122(3) 0.40117(19) 0.0262(7) Uani 1 1 d .
H7A H 0.7479 0.6415 0.3525 0.031 Uiso 1 1 calc R
C8 C 0.7169(5) 0.5978(3) 0.5200(2) 0.0318(8) Uani 1 1 d .
H8A H 0.6965 0.6175 0.5705 0.038 Uiso 1 1 calc R
C9 C 0.7586(5) 0.4928(3) 0.49427(19) 0.0295(8) Uani 1 1 d .
H9A H 0.7721 0.4262 0.5223 0.035 Uiso 1 1 calc R
C10 C 1.1360(5) 0.4731(3) 0.17150(19) 0.0264(7) Uani 1 1 d .
H10A H 1.0251 0.5042 0.1522 0.032 Uiso 1 1 calc R
C11 C 1.4155(5) 0.4270(4) 0.1863(2) 0.0361(9) Uani 1 1 d .
H11A H 1.5382 0.4212 0.1787 0.043 Uiso 1 1 calc R
C12 C 1.3381(5) 0.3795(3) 0.2428(2) 0.0342(8) Uani 1 1 d .
H12A H 1.3941 0.3344 0.2811 0.041 Uiso 1 1 calc R
C13 C 0.7775(5) 0.0486(3) 0.4029(2) 0.0272(7) Uani 1 1 d .
H13A H 0.7787 0.0926 0.4508 0.033 Uiso 1 1 calc R
C14 C 0.7534(5) -0.0950(3) 0.3144(2) 0.0313(8) Uani 1 1 d .
H14A H 0.7334 -0.1725 0.2886 0.038 Uiso 1 1 calc R
C15 C 0.8006(5) 0.0048(3) 0.2827(2) 0.0311(8) Uani 1 1 d .
H15A H 0.8201 0.0106 0.2315 0.037 Uiso 1 1 calc R
C16 C 0.2775(4) 0.8560(3) 0.32903(19) 0.0262(7) Uani 1 1 d .
C17 C 0.2998(4) 0.9764(3) 0.31856(19) 0.0252(7) Uani 1 1 d .
C18 C 0.3252(5) 1.0111(3) 0.24693(19) 0.0289(8) Uani 1 1 d .
H18A H 0.3440 1.0925 0.2399 0.035 Uiso 1 1 calc R
C19 C 0.3232(5) 0.9279(3) 0.18603(19) 0.0288(8) Uani 1 1 d .
C20 C 0.3057(5) 0.8094(3) 0.1955(2) 0.0314(8) Uani 1 1 d .
H20A H 0.3092 0.7526 0.1541 0.038 Uiso 1 1 calc R
C21 C 0.2828(5) 0.7754(3) 0.2671(2) 0.0309(8) Uani 1 1 d .
H21A H 0.2703 0.6939 0.2741 0.037 Uiso 1 1 calc R
C22 C 0.1036(5) 1.2351(3) 0.02044(19) 0.0262(7) Uani 1 1 d .
C23 C 0.2863(5) 1.2215(3) 0.01473(19) 0.0258(7) Uani 1 1 d .
C24 C 0.3667(5) 1.1288(3) 0.04650(19) 0.0296(8) Uani 1 1 d .
H24A H 0.4896 1.1185 0.0414 0.036 Uiso 1 1 calc R
C25 C 0.2665(5) 1.0519(3) 0.08562(18) 0.0276(7) Uani 1 1 d .
C26 C 0.0845(5) 1.0647(3) 0.0918(2) 0.0314(8) Uani 1 1 d .
H26A H 0.0164 1.0116 0.1186 0.038 Uiso 1 1 calc R
C27 C 0.0038(5) 1.1545(3) 0.05885(19) 0.0282(7) Uani 1 1 d .
H27A H -0.1214 1.1621 0.0622 0.034 Uiso 1 1 calc R
C28 C 0.2422(5) 0.8036(3) 0.4020(2) 0.0282(7) Uani 1 1 d .
C29 C 0.3081(4) 1.0739(3) 0.38162(18) 0.0245(7) Uani 1 1 d .
C30 C 0.0130(4) 1.3333(3) -0.01330(18) 0.0246(7) Uani 1 1 d .
C31 C 0.4085(5) 1.3056(3) -0.0222(2) 0.0325(8) Uani 1 1 d .
O1 O 0.3528(4) 0.9609(2) 0.11464(14) 0.0350(6) Uani 1 1 d .
O1W O 0.1775(4) 1.3436(3) -0.22108(17) 0.0564(8) Uani 1 1 d .
H1WA H 0.2512 1.3265 -0.1816 0.085 Uiso 1 1 d R
H1WB H 0.0671 1.3082 -0.2230 0.085 Uiso 1 1 d R
O2 O 0.3787(3) 0.8065(2) 0.45894(13) 0.0341(6) Uani 1 1 d .
O3 O 0.0850(4) 0.7526(3) 0.40101(18) 0.0600(9) Uani 1 1 d .
O4 O 0.2566(4) 1.0428(2) 0.44291(13) 0.0332(6) Uani 1 1 d .
O5 O 0.3616(3) 1.1771(2) 0.37138(14) 0.0337(6) Uani 1 1 d .
O6 O -0.1595(3) 1.3276(2) -0.01700(14) 0.0310(5) Uani 1 1 d .
O7 O 0.1138(3) 1.4166(2) -0.03629(13) 0.0286(5) Uani 1 1 d .
O8 O 0.5086(4) 1.3930(2) 0.02322(17) 0.0411(7) Uani 1 1 d .
O9 O 0.4197(4) 1.2871(3) -0.09057(15) 0.0465(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
O2 Co1 O4 105.44(10) . 2_676
O2 Co1 N2 101.15(11) . .
O4 Co1 N2 126.45(11) 2_676 .
O2 Co1 N6 114.80(11) . 1_565
O4 Co1 N6 95.91(11) 2_676 1_565
N2 Co1 N6 113.63(11) . 1_565
O8 Co2 O6 90.75(10) 2_775 2_675
O8 Co2 N4 142.04(11) 2_775 .
O6 Co2 N4 109.50(10) 2_675 .
O8 Co2 O7 107.83(10) 2_775 1_645
O6 Co2 O7 94.78(9) 2_675 1_645
N4 Co2 O7 102.23(10) . 1_645
C7 N1 C9 107.9(3) . .
C7 N1 C1 126.0(3) . .
C9 N1 C1 125.8(3) . .
C7 N2 C8 106.5(3) . .
C7 N2 Co1 127.2(2) . .
C8 N2 Co1 126.3(2) . .
C10 N3 C12 107.9(3) . .
C10 N3 C3 127.7(3) . .
C12 N3 C3 124.3(3) . .
C10 N4 C11 106.0(3) . .
C10 N4 Co2 126.3(2) . .
C11 N4 Co2 125.9(2) . .
C13 N5 C15 107.1(3) . .
C13 N5 C5 126.1(3) . .
C15 N5 C5 126.9(3) . .
C13 N6 C14 106.0(3) . .
C13 N6 Co1 120.9(2) . 1_545
C14 N6 Co1 132.7(2) . 1_545
C6 C1 C2 121.8(3) . .
C6 C1 N1 118.8(3) . .
C2 C1 N1 119.4(3) . .
C3 C2 C1 118.4(3) . .
C3 C2 H2A 120.8 . .
C1 C2 H2A 120.8 . .
C4 C3 C2 121.5(3) . .
C4 C3 N3 118.1(3) . .
C2 C3 N3 120.1(3) . .
C3 C4 C5 118.8(3) . .
C3 C4 H4A 120.6 . .
C5 C4 H4A 120.6 . .
C4 C5 C6 121.3(3) . .
C4 C5 N5 119.4(3) . .
C6 C5 N5 119.3(3) . .
C1 C6 C5 118.2(3) . .
C1 C6 H6A 120.9 . .
C5 C6 H6A 120.9 . .
N2 C7 N1 110.2(3) . .
N2 C7 H7A 124.9 . .
N1 C7 H7A 124.9 . .
C9 C8 N2 109.9(3) . .
C9 C8 H8A 125.0 . .
N2 C8 H8A 125.0 . .
C8 C9 N1 105.5(3) . .
C8 C9 H9A 127.3 . .
N1 C9 H9A 127.3 . .
N4 C10 N3 110.7(3) . .
N4 C10 H10A 124.7 . .
N3 C10 H10A 124.7 . .
C12 C11 N4 109.8(3) . .
C12 C11 H11A 125.1 . .
N4 C11 H11A 125.1 . .
C11 C12 N3 105.7(3) . .
C11 C12 H12A 127.1 . .
N3 C12 H12A 127.1 . .
N6 C13 N5 111.0(3) . .
N6 C13 H13A 124.5 . .
N5 C13 H13A 124.5 . .
C15 C14 N6 109.5(3) . .
C15 C14 H14A 125.2 . .
N6 C14 H14A 125.2 . .
C14 C15 N5 106.4(3) . .
C14 C15 H15A 126.8 . .
N5 C15 H15A 126.8 . .
C21 C16 C17 118.3(3) . .
C21 C16 C28 115.8(3) . .
C17 C16 C28 125.9(3) . .
C18 C17 C16 119.4(3) . .
C18 C17 C29 116.4(3) . .
C16 C17 C29 124.2(3) . .
C19 C18 C17 120.5(3) . .
C19 C18 H18A 119.7 . .
C17 C18 H18A 119.7 . .
C20 C19 C18 121.1(3) . .
C20 C19 O1 117.4(3) . .
C18 C19 O1 121.4(3) . .
C19 C20 C21 118.1(3) . .
C19 C20 H20A 120.9 . .
C21 C20 H20A 120.9 . .
C20 C21 C16 122.5(3) . .
C20 C21 H21A 118.7 . .
C16 C21 H21A 118.7 . .
C23 C22 C27 118.9(3) . .
C23 C22 C30 121.6(3) . .
C27 C22 C30 119.5(3) . .
C24 C23 C22 120.2(3) . .
C24 C23 C31 116.4(3) . .
C22 C23 C31 123.3(3) . .
C25 C24 C23 119.7(3) . .
C25 C24 H24A 120.1 . .
C23 C24 H24A 120.1 . .
O1 C25 C24 116.9(3) . .
O1 C25 C26 122.5(3) . .
C24 C25 C26 120.5(3) . .
C27 C26 C25 119.7(3) . .
C27 C26 H26A 120.1 . .
C25 C26 H26A 120.1 . .
C26 C27 C22 120.9(3) . .
C26 C27 H27A 119.6 . .
C22 C27 H27A 119.6 . .
O3 C28 O2 122.7(3) . .
O3 C28 C16 117.8(3) . .
O2 C28 C16 119.3(3) . .
O5 C29 O4 124.3(3) . .
O5 C29 C17 119.5(3) . .
O4 C29 C17 116.2(3) . .
O6 C30 O7 124.1(3) . .
O6 C30 C22 117.1(3) . .
O7 C30 C22 118.8(3) . .
O9 C31 O8 122.5(3) . .
O9 C31 C23 121.7(4) . .
O8 C31 C23 115.6(3) . .
C25 O1 C19 117.6(3) . .
H1WA O1W H1WB 109.5 . .
C28 O2 Co1 132.9(2) . .
C29 O4 Co1 111.9(2) . 2_676
C30 O6 Co2 125.5(2) . 2_675
C30 O7 Co2 123.5(2) . 1_465
C31 O8 Co2 104.6(2) . 2_775
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 1.952(2) .
Co1 O4 1.956(2) 2_676
Co1 N2 1.997(3) .
Co1 N6 2.002(3) 1_565
Co2 O8 1.995(2) 2_775
Co2 O6 2.016(2) 2_675
Co2 N4 2.018(3) .
Co2 O7 2.029(2) 1_645
N1 C7 1.355(4) .
N1 C9 1.390(4) .
N1 C1 1.429(4) .
N2 C7 1.322(4) .
N2 C8 1.381(4) .
N3 C10 1.345(4) .
N3 C12 1.386(4) .
N3 C3 1.437(4) .
N4 C10 1.329(4) .
N4 C11 1.384(5) .
N5 C13 1.348(4) .
N5 C15 1.376(4) .
N5 C5 1.423(4) .
N6 C13 1.317(4) .
N6 C14 1.378(4) .
N6 Co1 2.002(3) 1_545
C1 C6 1.382(4) .
C1 C2 1.386(4) .
C2 C3 1.383(4) .
C2 H2A 0.9500 .
C3 C4 1.380(5) .
C4 C5 1.385(4) .
C4 H4A 0.9500 .
C5 C6 1.390(4) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C9 1.356(5) .
C8 H8A 0.9500 .
C9 H9A 0.9500 .
C10 H10A 0.9500 .
C11 C12 1.356(5) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C14 C15 1.348(5) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C21 1.391(5) .
C16 C17 1.404(5) .
C16 C28 1.517(5) .
C17 C18 1.395(5) .
C17 C29 1.508(4) .
C18 C19 1.382(5) .
C18 H18A 0.9500 .
C19 C20 1.379(5) .
C19 O1 1.393(4) .
C20 C21 1.388(5) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
C22 C23 1.397(4) .
C22 C27 1.401(5) .
C22 C30 1.494(5) .
C23 C24 1.393(5) .
C23 C31 1.503(5) .
C24 C25 1.385(5) .
C24 H24A 0.9500 .
C25 O1 1.380(4) .
C25 C26 1.392(5) .
C26 C27 1.374(5) .
C26 H26A 0.9500 .
C27 H27A 0.9500 .
C28 O3 1.219(4) .
C28 O2 1.270(4) .
C29 O5 1.237(4) .
C29 O4 1.276(4) .
C30 O6 1.251(4) .
C30 O7 1.272(4) .
C31 O9 1.231(4) .
C31 O8 1.281(5) .
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
O4 Co1 1.956(2) 2_676
O6 Co2 2.016(2) 2_675
O7 Co2 2.029(2) 1_465
O8 Co2 1.995(2) 2_775
