#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:31:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179635 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/99/4509983.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_4509983
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 H26 Co N6 O11'
_chemical_formula_weight         717.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.9750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2162(3)
_cell_length_b                   16.0626(6)
_cell_length_c                   26.1991(10)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.01
_cell_volume                     3035.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16592
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, G. M. (2008). SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.455
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0411
_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)+(0.0651P)²+2.9758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                5204
_reflns_number_total             6001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4013334_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4509983
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.43370(4) 0.718369(18) 0.404860(11) 0.01501(11) Uani 1 1 d .
N1 N 0.4649(3) 0.77387(12) 0.56317(7) 0.0170(4) Uani 1 1 d .
N2 N 0.4848(3) 0.72983(12) 0.48381(7) 0.0188(4) Uani 1 1 d .
N3 N 0.3380(3) 1.04688(12) 0.63603(7) 0.0202(4) Uani 1 1 d .
N4 N 0.3985(3) 1.17630(12) 0.61301(7) 0.0216(4) Uani 1 1 d .
N5 N 0.3408(3) 0.80051(13) 0.74250(7) 0.0216(4) Uani 1 1 d .
N6 N 0.3520(3) 0.78081(12) 0.82587(7) 0.0210(4) Uani 1 1 d .
C1 C 0.4229(3) 0.82523(14) 0.60528(8) 0.0174(5) Uani 1 1 d .
C2 C 0.3978(3) 0.91082(14) 0.59862(9) 0.0187(5) Uani 1 1 d .
H2A H 0.4072 0.9351 0.5666 0.022 Uiso 1 1 calc R
C3 C 0.3586(3) 0.95884(14) 0.64108(9) 0.0190(5) Uani 1 1 d .
C4 C 0.3394(3) 0.92336(15) 0.68897(9) 0.0211(5) Uani 1 1 d .
H4A H 0.3112 0.9560 0.7170 0.025 Uiso 1 1 calc R
C5 C 0.3634(3) 0.83866(15) 0.69387(8) 0.0197(5) Uani 1 1 d .
C6 C 0.4067(3) 0.78859(14) 0.65290(9) 0.0198(5) Uani 1 1 d .
H6B H 0.4245 0.7316 0.6572 0.024 Uiso 1 1 calc R
C7 C 0.4355(3) 0.79221(15) 0.51278(9) 0.0194(5) Uani 1 1 d .
H7A H 0.3869 0.8423 0.5005 0.023 Uiso 1 1 calc R
C8 C 0.5480(3) 0.66821(15) 0.51666(9) 0.0213(5) Uani 1 1 d .
H8A H 0.5922 0.6166 0.5066 0.026 Uiso 1 1 calc R
C9 C 0.5365(3) 0.69362(15) 0.56541(9) 0.0213(5) Uani 1 1 d .
H9A H 0.5698 0.6636 0.5946 0.026 Uiso 1 1 calc R
C10 C 0.4291(3) 1.09736(15) 0.60371(9) 0.0213(5) Uani 1 1 d .
H10A H 0.5042 1.0782 0.5781 0.026 Uiso 1 1 calc R
C11 C 0.2787(4) 1.17739(16) 0.65308(10) 0.0247(5) Uani 1 1 d .
H11A H 0.2304 1.2253 0.6675 0.030 Uiso 1 1 calc R
C12 C 0.2418(4) 1.09901(16) 0.66821(10) 0.0250(5) Uani 1 1 d .
H12A H 0.1672 1.0831 0.6948 0.030 Uiso 1 1 calc R
C13 C 0.3990(3) 0.83024(15) 0.78878(9) 0.0210(5) Uani 1 1 d .
H13A H 0.4643 0.8797 0.7936 0.025 Uiso 1 1 calc R
C14 C 0.2597(4) 0.71552(17) 0.80254(10) 0.0330(7) Uani 1 1 d .
H14A H 0.2096 0.6704 0.8196 0.040 Uiso 1 1 calc R
C15 C 0.2522(5) 0.72611(17) 0.75144(10) 0.0348(7) Uani 1 1 d .
H15A H 0.1983 0.6905 0.7272 0.042 Uiso 1 1 calc R
C16 C 0.8518(3) 0.51873(14) 0.40160(9) 0.0182(5) Uani 1 1 d .
C17 C 0.9399(3) 0.47707(15) 0.36220(9) 0.0193(5) Uani 1 1 d .
C18 C 0.9987(3) 0.39521(14) 0.36941(9) 0.0200(5) Uani 1 1 d .
H18A H 1.0595 0.3685 0.3433 0.024 Uiso 1 1 calc R
C19 C 0.9694(3) 0.35196(14) 0.41459(9) 0.0188(5) Uani 1 1 d .
C20 C 0.8838(4) 0.39440(15) 0.45361(9) 0.0237(5) Uani 1 1 d .
H20A H 0.8642 0.3675 0.4844 0.028 Uiso 1 1 calc R
C21 C 0.8271(4) 0.47642(16) 0.44719(9) 0.0245(5) Uani 1 1 d .
H21A H 0.7714 0.5037 0.4740 0.029 Uiso 1 1 calc R
C22 C 1.1274(3) 0.09386(15) 0.43027(10) 0.0216(5) Uani 1 1 d .
C23 C 1.1017(3) 0.12979(15) 0.38136(9) 0.0204(5) Uani 1 1 d .
C24 C 1.0518(3) 0.21392(14) 0.37829(9) 0.0202(5) Uani 1 1 d .
H24A H 1.0362 0.2378 0.3461 0.024 Uiso 1 1 calc R
C25 C 1.0244(3) 0.26348(14) 0.42074(9) 0.0189(5) Uani 1 1 d .
C26 C 1.0532(4) 0.22716(15) 0.46861(9) 0.0220(5) Uani 1 1 d .
H26A H 1.0375 0.2589 0.4978 0.026 Uiso 1 1 calc R
C27 C 1.1047(4) 0.14474(15) 0.47319(10) 0.0239(5) Uani 1 1 d .
H27A H 1.1249 0.1222 0.5056 0.029 Uiso 1 1 calc R
C28 C 0.7923(3) 0.60933(14) 0.39888(9) 0.0188(5) Uani 1 1 d .
C29 C 0.9734(4) 0.51651(16) 0.31152(9) 0.0246(5) Uani 1 1 d .
C30 C 1.1781(4) 0.00477(16) 0.44287(11) 0.0281(6) Uani 1 1 d .
C31 C 1.1276(4) 0.08972(16) 0.33002(10) 0.0255(5) Uani 1 1 d .
O1 O 0.6217(2) 0.62198(10) 0.39215(7) 0.0227(4) Uani 1 1 d .
O1W O 0.1796(2) 0.78577(10) 0.41785(7) 0.0221(4) Uani 1 1 d .
H1WA H 0.1982 0.8376 0.4140 0.033 Uiso 1 1 d R
H1WB H 0.0957 0.7696 0.3966 0.033 Uiso 1 1 d R
O2 O 0.9135(3) 0.66279(12) 0.40608(9) 0.0384(5) Uani 1 1 d .
O2W O 0.2645(2) 0.61189(11) 0.42144(7) 0.0238(4) Uani 1 1 d .
H2WA H 0.3291 0.5678 0.4196 0.036 Uiso 1 1 d R
H2WB H 0.1739 0.6094 0.3998 0.036 Uiso 1 1 d R
O3W O 0.4107(3) 0.47317(15) 0.36277(10) 0.0517(6) Uani 1 1 d .
H3WA H 0.4853 0.4334 0.3575 0.078 Uiso 1 1 d R
H3WB H 0.3463 0.4829 0.3356 0.078 Uiso 1 1 d R
O3 O 0.8472(3) 0.56985(13) 0.29708(7) 0.0411(5) Uani 1 1 d .
H3A H 0.8677 0.5862 0.2682 0.062 Uiso 1 1 calc R
O4 O 1.1085(3) 0.49935(14) 0.28694(8) 0.0444(6) Uani 1 1 d .
O5 O 1.2575(3) -0.01254(12) 0.48324(8) 0.0389(5) Uani 1 1 d .
O6 O 1.1316(3) -0.05138(11) 0.40941(8) 0.0415(5) Uani 1 1 d .
H6A H 1.1339 -0.0312 0.3807 0.062 Uiso 1 1 calc R
O7 O 1.1400(3) 0.00997(12) 0.32630(8) 0.0403(5) Uani 1 1 d .
O8 O 1.1336(3) 0.13483(12) 0.29170(7) 0.0353(5) 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
O1 Co1 N2 97.41(7) . .
O1 Co1 N6 90.52(7) . 4_575
N2 Co1 N6 172.04(8) . 4_575
O1 Co1 N4 100.09(7) . 3_676
N2 Co1 N4 93.71(8) . 3_676
N6 Co1 N4 85.55(8) 4_575 3_676
O1 Co1 O2W 79.62(7) . .
N2 Co1 O2W 87.28(7) . .
N6 Co1 O2W 93.49(7) 4_575 .
N4 Co1 O2W 179.00(7) 3_676 .
O1 Co1 O1W 162.09(7) . .
N2 Co1 O1W 85.54(7) . .
N6 Co1 O1W 86.69(7) 4_575 .
N4 Co1 O1W 97.32(7) 3_676 .
O2W Co1 O1W 82.89(6) . .
C7 N1 C9 106.68(19) . .
C7 N1 C1 126.70(19) . .
C9 N1 C1 126.57(19) . .
C7 N2 C8 106.10(19) . .
C7 N2 Co1 126.51(16) . .
C8 N2 Co1 126.58(15) . .
C10 N3 C12 106.3(2) . .
C10 N3 C3 126.7(2) . .
C12 N3 C3 126.4(2) . .
C10 N4 C11 105.5(2) . .
C10 N4 Co1 128.57(17) . 3_676
C11 N4 Co1 121.94(16) . 3_676
C13 N5 C15 106.5(2) . .
C13 N5 C5 127.2(2) . .
C15 N5 C5 126.3(2) . .
C13 N6 C14 105.5(2) . .
C13 N6 Co1 130.32(17) . 4_576
C14 N6 Co1 123.35(16) . 4_576
C6 C1 C2 121.0(2) . .
C6 C1 N1 118.6(2) . .
C2 C1 N1 120.4(2) . .
C3 C2 C1 118.4(2) . .
C3 C2 H2A 120.8 . .
C1 C2 H2A 120.8 . .
C4 C3 C2 121.6(2) . .
C4 C3 N3 118.5(2) . .
C2 C3 N3 119.9(2) . .
C5 C4 C3 118.3(2) . .
C5 C4 H4A 120.9 . .
C3 C4 H4A 120.9 . .
C4 C5 C6 122.2(2) . .
C4 C5 N5 119.3(2) . .
C6 C5 N5 118.5(2) . .
C5 C6 C1 118.6(2) . .
C5 C6 H6B 120.7 . .
C1 C6 H6B 120.7 . .
N2 C7 N1 111.0(2) . .
N2 C7 H7A 124.5 . .
N1 C7 H7A 124.5 . .
C9 C8 N2 110.2(2) . .
C9 C8 H8A 124.9 . .
N2 C8 H8A 124.9 . .
C8 C9 N1 106.0(2) . .
C8 C9 H9A 127.0 . .
N1 C9 H9A 127.0 . .
N4 C10 N3 111.9(2) . .
N4 C10 H10A 124.0 . .
N3 C10 H10A 124.0 . .
C12 C11 N4 110.3(2) . .
C12 C11 H11A 124.9 . .
N4 C11 H11A 124.9 . .
C11 C12 N3 106.0(2) . .
C11 C12 H12A 127.0 . .
N3 C12 H12A 127.0 . .
N6 C13 N5 111.7(2) . .
N6 C13 H13A 124.1 . .
N5 C13 H13A 124.1 . .
C15 C14 N6 110.3(2) . .
C15 C14 H14A 124.8 . .
N6 C14 H14A 124.8 . .
C14 C15 N5 106.0(2) . .
C14 C15 H15A 127.0 . .
N5 C15 H15A 127.0 . .
C21 C16 C17 118.3(2) . .
C21 C16 C28 117.6(2) . .
C17 C16 C28 123.9(2) . .
C18 C17 C16 119.7(2) . .
C18 C17 C29 117.5(2) . .
C16 C17 C29 122.8(2) . .
C17 C18 C19 122.1(2) . .
C17 C18 H18A 119.0 . .
C19 C18 H18A 119.0 . .
C20 C19 C18 117.6(2) . .
C20 C19 C25 120.9(2) . .
C18 C19 C25 121.4(2) . .
C21 C20 C19 120.8(2) . .
C21 C20 H20A 119.6 . .
C19 C20 H20A 119.6 . .
C20 C21 C16 121.5(2) . .
C20 C21 H21A 119.3 . .
C16 C21 H21A 119.3 . .
C27 C22 C23 118.3(2) . .
C27 C22 C30 114.2(2) . .
C23 C22 C30 127.5(2) . .
C24 C23 C22 118.2(2) . .
C24 C23 C31 113.6(2) . .
C22 C23 C31 128.2(2) . .
C25 C24 C23 123.5(2) . .
C25 C24 H24A 118.3 . .
C23 C24 H24A 118.3 . .
C24 C25 C26 117.4(2) . .
C24 C25 C19 120.5(2) . .
C26 C25 C19 122.0(2) . .
C27 C26 C25 120.8(2) . .
C27 C26 H26A 119.6 . .
C25 C26 H26A 119.6 . .
C26 C27 C22 121.8(2) . .
C26 C27 H27A 119.1 . .
C22 C27 H27A 119.1 . .
O2 C28 O1 126.5(2) . .
O2 C28 C16 117.5(2) . .
O1 C28 C16 115.9(2) . .
O4 C29 O3 124.2(2) . .
O4 C29 C17 122.0(2) . .
O3 C29 C17 113.9(2) . .
O5 C30 O6 122.2(2) . .
O5 C30 C22 120.6(2) . .
O6 C30 C22 117.2(2) . .
O8 C31 O7 121.0(2) . .
O8 C31 C23 118.8(2) . .
O7 C31 C23 120.2(2) . .
C28 O1 Co1 137.39(16) . .
Co1 O1W H1WA 109.4 . .
Co1 O1W H1WB 109.4 . .
H1WA O1W H1WB 109.5 . .
Co1 O2W H2WA 109.5 . .
Co1 O2W H2WB 109.4 . .
H2WA O2W H2WB 109.5 . .
H3WA O3W H3WB 109.5 . .
C29 O3 H3A 109.5 . .
C30 O6 H6A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0928(16) .
Co1 N2 2.0967(19) .
Co1 N6 2.132(2) 4_575
Co1 N4 2.142(2) 3_676
Co1 O2W 2.1545(17) .
Co1 O1W 2.1664(17) .
N1 C7 1.362(3) .
N1 C9 1.389(3) .
N1 C1 1.418(3) .
N2 C7 1.314(3) .
N2 C8 1.379(3) .
N3 C10 1.358(3) .
N3 C12 1.391(3) .
N3 C3 1.428(3) .
N4 C10 1.311(3) .
N4 C11 1.383(3) .
N4 Co1 2.142(2) 3_676
N5 C13 1.356(3) .
N5 C15 1.379(3) .
N5 C5 1.428(3) .
N6 C13 1.308(3) .
N6 C14 1.374(3) .
N6 Co1 2.132(2) 4_576
C1 C6 1.388(3) .
C1 C2 1.397(3) .
C2 C3 1.391(3) .
C2 H2A 0.9300 .
C3 C4 1.389(3) .
C4 C5 1.377(3) .
C4 H4A 0.9300 .
C5 C6 1.385(3) .
C6 H6B 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.346(3) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.349(4) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C15 1.349(4) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C21 1.391(3) .
C16 C17 1.401(3) .
C16 C28 1.519(3) .
C17 C18 1.393(3) .
C17 C29 1.498(3) .
C18 C19 1.395(3) .
C18 H18A 0.9300 .
C19 C20 1.391(3) .
C19 C25 1.483(3) .
C20 C21 1.388(3) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C27 1.404(3) .
C22 C23 1.412(3) .
C22 C30 1.511(3) .
C23 C24 1.400(3) .
C23 C31 1.508(3) .
C24 C25 1.387(3) .
C24 H24A 0.9300 .
C25 C26 1.392(3) .
C26 C27 1.379(3) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C28 O2 1.236(3) .
C28 O1 1.254(3) .
C29 O4 1.219(3) .
C29 O3 1.297(3) .
C30 O5 1.217(3) .
C30 O6 1.294(3) .
C31 O8 1.240(3) .
C31 O7 1.288(3) .
O1W H1WA 0.8501 .
O1W H1WB 0.8499 .
O2W H2WA 0.8500 .
O2W H2WB 0.8501 .
O3W H3WA 0.8501 .
O3W H3WB 0.8502 .
O3 H3A 0.8200 .
O6 H6A 0.8200 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O6 0.85 1.85 2.647(2) 155.6 1_465
O1W H1WB O2 0.85 2.18 2.765(3) 125.8 1_455
O2W H2WB O2 0.85 2.08 2.678(3) 127.2 1_455
O3 H3A O8 0.82 1.75 2.557(3) 166.9 2_755
