#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:31:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179635 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/99/4509984.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_4509984
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 Cd N6 O11'
_chemical_formula_weight         770.98
_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                 91.8990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2450(4)
_cell_length_b                   16.1456(8)
_cell_length_c                   26.6414(13)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      1.47
_cell_volume                     3114.7(3)
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16953
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, G. M. (2008). SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.733
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0414
_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)+(0.0635P)²+6.7108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                5268
_reflns_number_total             6135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4013334_si_002.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4509984
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
Cd1 Cd 0.44365(3) 0.211168(15) 0.407876(8) 0.01892(10) Uani 1 1 d .
N1 N 0.4875(4) 0.22770(19) 0.49102(11) 0.0224(6) Uani 1 1 d .
N2 N 0.4573(4) 0.27346(17) 0.56822(10) 0.0195(6) Uani 1 1 d .
N3 N 0.3206(4) 0.54699(18) 0.63705(11) 0.0230(6) Uani 1 1 d .
N4 N 0.3712(5) 0.67491(19) 0.61153(12) 0.0268(7) Uani 1 1 d .
N5 N 0.3254(5) 0.30347(19) 0.74360(11) 0.0251(7) Uani 1 1 d .
N6 N 0.3444(5) 0.28400(19) 0.82543(11) 0.0263(7) Uani 1 1 d .
C1 C 0.4106(5) 0.3260(2) 0.60880(12) 0.0191(7) Uani 1 1 d .
C2 C 0.3853(5) 0.4104(2) 0.60154(12) 0.0207(7) Uani 1 1 d .
H2A H 0.3967 0.4338 0.5699 0.025 Uiso 1 1 calc R
C3 C 0.3423(5) 0.4592(2) 0.64261(13) 0.0204(7) Uani 1 1 d .
C4 C 0.3228(5) 0.4249(2) 0.68986(13) 0.0234(8) Uani 1 1 d .
H4A H 0.2936 0.4580 0.7171 0.028 Uiso 1 1 calc R
C5 C 0.3479(5) 0.3406(2) 0.69559(12) 0.0223(7) Uani 1 1 d .
C6 C 0.3920(5) 0.2902(2) 0.65578(13) 0.0219(7) Uani 1 1 d .
H6B H 0.4088 0.2335 0.6604 0.026 Uiso 1 1 calc R
C7 C 0.4299(5) 0.2897(2) 0.51830(13) 0.0210(7) Uani 1 1 d .
H7A H 0.3776 0.3381 0.5053 0.025 Uiso 1 1 calc R
C8 C 0.5542(5) 0.1686(2) 0.52446(13) 0.0244(8) Uani 1 1 d .
H8A H 0.6044 0.1179 0.5155 0.029 Uiso 1 1 calc R
C9 C 0.5356(5) 0.1952(2) 0.57213(14) 0.0231(7) Uani 1 1 d .
H9A H 0.5685 0.1670 0.6015 0.028 Uiso 1 1 calc R
C10 C 0.4019(5) 0.5961(2) 0.60279(13) 0.0251(8) Uani 1 1 d .
H10A H 0.4708 0.5765 0.5765 0.030 Uiso 1 1 calc R
C11 C 0.2625(6) 0.6767(2) 0.65301(15) 0.0307(9) Uani 1 1 d .
H11A H 0.2169 0.7246 0.6675 0.037 Uiso 1 1 calc R
C12 C 0.2318(6) 0.5995(2) 0.66955(14) 0.0299(9) Uani 1 1 d .
H12A H 0.1645 0.5843 0.6972 0.036 Uiso 1 1 calc R
C13 C 0.3870(5) 0.3332(2) 0.78835(13) 0.0255(8) Uani 1 1 d .
H13A H 0.4519 0.3826 0.7925 0.031 Uiso 1 1 calc R
C14 C 0.2508(7) 0.2196(3) 0.80328(16) 0.0436(12) Uani 1 1 d .
H14A H 0.2022 0.1748 0.8204 0.052 Uiso 1 1 calc R
C15 C 0.2388(8) 0.2303(3) 0.75330(16) 0.0462(13) Uani 1 1 d .
H15A H 0.1826 0.1948 0.7299 0.055 Uiso 1 1 calc R
C16 C 0.8560(5) 0.0024(2) 0.39968(13) 0.0213(7) Uani 1 1 d .
C17 C 0.9418(5) -0.0385(2) 0.36046(13) 0.0211(7) Uani 1 1 d .
C18 C 1.0040(5) -0.1194(2) 0.36737(13) 0.0217(7) Uani 1 1 d .
H18A H 1.0645 -0.1455 0.3415 0.026 Uiso 1 1 calc R
C19 C 0.9784(5) -0.1625(2) 0.41187(12) 0.0194(7) Uani 1 1 d .
C20 C 0.8948(5) -0.1206(2) 0.45097(14) 0.0251(8) Uani 1 1 d .
H20A H 0.8784 -0.1475 0.4814 0.030 Uiso 1 1 calc R
C21 C 0.8362(5) -0.0396(2) 0.44498(14) 0.0261(8) Uani 1 1 d .
H21A H 0.7825 -0.0126 0.4717 0.031 Uiso 1 1 calc R
C22 C 1.1422(5) -0.4189(2) 0.42688(14) 0.0228(7) Uani 1 1 d .
C23 C 1.1176(5) -0.3826(2) 0.37845(13) 0.0221(7) Uani 1 1 d .
C24 C 1.0660(5) -0.2993(2) 0.37570(13) 0.0202(7) Uani 1 1 d .
H24A H 1.0503 -0.2754 0.3441 0.024 Uiso 1 1 calc R
C25 C 1.0366(5) -0.2502(2) 0.41749(13) 0.0196(7) Uani 1 1 d .
C26 C 1.0650(5) -0.2871(2) 0.46467(14) 0.0249(8) Uani 1 1 d .
H26A H 1.0480 -0.2561 0.4936 0.030 Uiso 1 1 calc R
C27 C 1.1181(5) -0.3690(2) 0.46868(14) 0.0265(8) Uani 1 1 d .
H27A H 1.1384 -0.3917 0.5005 0.032 Uiso 1 1 calc R
C28 C 0.7913(5) 0.0913(2) 0.39760(14) 0.0247(8) Uani 1 1 d .
C29 C 0.9707(5) 0.0009(2) 0.31026(14) 0.0274(8) Uani 1 1 d .
C30 C 1.1918(6) -0.5076(2) 0.43917(16) 0.0308(9) Uani 1 1 d .
C31 C 1.1440(5) -0.4225(2) 0.32775(15) 0.0272(8) Uani 1 1 d .
O1 O 0.6216(4) 0.10157(17) 0.38942(12) 0.0346(7) Uani 1 1 d .
O1W O 0.1534(4) 0.27345(15) 0.42369(10) 0.0263(6) Uani 1 1 d .
H1WA H 0.1617 0.3256 0.4200 0.039 Uiso 1 1 d R
H1WB H 0.0720 0.2544 0.4031 0.039 Uiso 1 1 d R
O2W O 0.2572(4) 0.09277(16) 0.42751(10) 0.0311(6) Uani 1 1 d .
H2WA H 0.3223 0.0491 0.4258 0.047 Uiso 1 1 d R
H2WB H 0.1664 0.0896 0.4066 0.047 Uiso 1 1 d R
O2 O 0.9057(4) 0.14635(18) 0.40654(14) 0.0491(9) Uani 1 1 d .
O3 O 0.8487(5) 0.05600(19) 0.29801(11) 0.0464(8) Uani 1 1 d .
H3A H 0.8654 0.0720 0.2693 0.070 Uiso 1 1 calc R
O3W O 0.4107(5) -0.0360(2) 0.35814(16) 0.0663(11) Uani 1 1 d .
H3WA H 0.3466 -0.0233 0.3320 0.099 Uiso 1 1 d R
H3WB H 0.4747 0.0055 0.3677 0.099 Uiso 1 1 d R
O4 O 1.1000(5) -0.0162(2) 0.28466(12) 0.0610(11) Uani 1 1 d .
O5 O 1.2638(5) -0.52494(18) 0.47964(11) 0.0418(7) Uani 1 1 d .
O6 O 1.1524(5) -0.56325(17) 0.40591(13) 0.0501(9) Uani 1 1 d .
H6A H 1.1553 -0.5426 0.3778 0.075 Uiso 1 1 calc R
O7 O 1.1625(5) -0.50090(17) 0.32426(12) 0.0459(8) Uani 1 1 d .
O8 O 1.1461(4) -0.37766(17) 0.29030(10) 0.0356(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'
Cd Cd -0.8075 1.2024 '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
N1 Cd1 O1 104.22(11) . .
N1 Cd1 N6 166.62(11) . 4_565
O1 Cd1 N6 88.92(11) . 4_565
N1 Cd1 N4 93.51(11) . 3_666
O1 Cd1 N4 103.43(11) . 3_666
N6 Cd1 N4 85.72(11) 4_565 3_666
N1 Cd1 O1W 82.64(10) . .
O1 Cd1 O1W 152.30(10) . .
N6 Cd1 O1W 84.51(10) 4_565 .
N4 Cd1 O1W 102.87(10) 3_666 .
N1 Cd1 O2W 86.68(10) . .
O1 Cd1 O2W 75.71(10) . .
N6 Cd1 O2W 94.30(11) 4_565 .
N4 Cd1 O2W 179.14(10) 3_666 .
O1W Cd1 O2W 77.98(9) . .
C7 N1 C8 106.3(3) . .
C7 N1 Cd1 126.9(2) . .
C8 N1 Cd1 126.1(2) . .
C7 N2 C9 107.1(3) . .
C7 N2 C1 126.6(3) . .
C9 N2 C1 126.3(3) . .
C10 N3 C12 106.5(3) . .
C10 N3 C3 126.7(3) . .
C12 N3 C3 126.3(3) . .
C10 N4 C11 105.5(3) . .
C10 N4 Cd1 128.2(3) . 3_666
C11 N4 Cd1 120.4(3) . 3_666
C13 N5 C15 106.4(3) . .
C13 N5 C5 126.8(3) . .
C15 N5 C5 126.8(3) . .
C13 N6 C14 105.2(3) . .
C13 N6 Cd1 128.8(3) . 4_566
C14 N6 Cd1 125.2(3) . 4_566
C2 C1 C6 121.2(3) . .
C2 C1 N2 120.8(3) . .
C6 C1 N2 118.0(3) . .
C1 C2 C3 118.6(3) . .
C1 C2 H2A 120.7 . .
C3 C2 H2A 120.7 . .
C4 C3 C2 121.3(3) . .
C4 C3 N3 118.3(3) . .
C2 C3 N3 120.4(3) . .
C5 C4 C3 118.5(3) . .
C5 C4 H4A 120.8 . .
C3 C4 H4A 120.8 . .
C4 C5 C6 121.9(3) . .
C4 C5 N5 119.6(3) . .
C6 C5 N5 118.5(3) . .
C5 C6 C1 118.5(3) . .
C5 C6 H6B 120.7 . .
C1 C6 H6B 120.7 . .
N1 C7 N2 110.8(3) . .
N1 C7 H7A 124.6 . .
N2 C7 H7A 124.6 . .
C9 C8 N1 110.0(3) . .
C9 C8 H8A 125.0 . .
N1 C8 H8A 125.0 . .
C8 C9 N2 105.8(3) . .
C8 C9 H9A 127.1 . .
N2 C9 H9A 127.1 . .
N4 C10 N3 111.5(3) . .
N4 C10 H10A 124.3 . .
N3 C10 H10A 124.3 . .
C12 C11 N4 110.4(3) . .
C12 C11 H11A 124.8 . .
N4 C11 H11A 124.8 . .
C11 C12 N3 106.1(3) . .
C11 C12 H12A 127.0 . .
N3 C12 H12A 127.0 . .
N6 C13 N5 111.8(3) . .
N6 C13 H13A 124.1 . .
N5 C13 H13A 124.1 . .
C15 C14 N6 110.2(4) . .
C15 C14 H14A 124.9 . .
N6 C14 H14A 124.9 . .
C14 C15 N5 106.5(4) . .
C14 C15 H15A 126.8 . .
N5 C15 H15A 126.8 . .
C21 C16 C17 118.5(3) . .
C21 C16 C28 116.9(3) . .
C17 C16 C28 124.5(3) . .
C18 C17 C16 119.6(3) . .
C18 C17 C29 117.5(3) . .
C16 C17 C29 122.9(3) . .
C17 C18 C19 122.0(3) . .
C17 C18 H18A 119.0 . .
C19 C18 H18A 119.0 . .
C18 C19 C20 117.8(3) . .
C18 C19 C25 121.2(3) . .
C20 C19 C25 121.1(3) . .
C21 C20 C19 120.8(3) . .
C21 C20 H20A 119.6 . .
C19 C20 H20A 119.6 . .
C20 C21 C16 121.3(3) . .
C20 C21 H21A 119.3 . .
C16 C21 H21A 119.3 . .
C27 C22 C23 118.2(3) . .
C27 C22 C30 114.3(3) . .
C23 C22 C30 127.5(3) . .
C24 C23 C22 118.0(3) . .
C24 C23 C31 113.8(3) . .
C22 C23 C31 128.2(3) . .
C25 C24 C23 123.7(3) . .
C25 C24 H24A 118.1 . .
C23 C24 H24A 118.1 . .
C24 C25 C26 117.1(3) . .
C24 C25 C19 120.9(3) . .
C26 C25 C19 122.0(3) . .
C27 C26 C25 120.6(3) . .
C27 C26 H26A 119.7 . .
C25 C26 H26A 119.7 . .
C26 C27 C22 122.3(3) . .
C26 C27 H27A 118.8 . .
C22 C27 H27A 118.8 . .
O2 C28 O1 126.0(4) . .
O2 C28 C16 118.1(3) . .
O1 C28 C16 115.7(3) . .
O4 C29 O3 123.5(4) . .
O4 C29 C17 122.6(3) . .
O3 C29 C17 113.8(3) . .
O5 C30 O6 122.0(4) . .
O5 C30 C22 120.2(4) . .
O6 C30 C22 117.8(3) . .
O8 C31 O7 121.3(4) . .
O8 C31 C23 118.5(3) . .
O7 C31 C23 120.2(3) . .
C28 O1 Cd1 129.2(3) . .
Cd1 O1W H1WA 109.4 . .
Cd1 O1W H1WB 109.3 . .
H1WA O1W H1WB 109.5 . .
Cd1 O2W H2WA 109.3 . .
Cd1 O2W H2WB 109.4 . .
H2WA O2W H2WB 109.5 . .
C29 O3 H3A 109.5 . .
H3WA O3W H3WB 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
Cd1 N1 2.243(3) .
Cd1 O1 2.253(3) .
Cd1 N6 2.290(3) 4_565
Cd1 N4 2.344(3) 3_666
Cd1 O1W 2.381(3) .
Cd1 O2W 2.408(3) .
N1 C7 1.313(4) .
N1 C8 1.382(5) .
N2 C7 1.364(4) .
N2 C9 1.387(4) .
N2 C1 1.423(4) .
N3 C10 1.359(4) .
N3 C12 1.385(5) .
N3 C3 1.434(4) .
N4 C10 1.313(5) .
N4 C11 1.378(5) .
N4 Cd1 2.344(3) 3_666
N5 C13 1.348(5) .
N5 C15 1.366(5) .
N5 C5 1.427(4) .
N6 C13 1.312(5) .
N6 C14 1.365(5) .
N6 Cd1 2.290(3) 4_566
C1 C2 1.388(5) .
C1 C6 1.389(5) .
C2 C3 1.392(5) .
C2 H2A 0.9300 .
C3 C4 1.386(5) .
C4 C5 1.382(5) .
C4 H4A 0.9300 .
C5 C6 1.383(5) .
C6 H6B 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.352(5) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.343(6) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C15 1.343(6) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C21 1.396(5) .
C16 C17 1.399(5) .
C16 C28 1.510(5) .
C17 C18 1.392(5) .
C17 C29 1.502(5) .
C18 C19 1.393(5) .
C18 H18A 0.9300 .
C19 C20 1.397(5) .
C19 C25 1.483(5) .
C20 C21 1.383(5) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C27 1.390(5) .
C22 C23 1.423(5) .
C22 C30 1.510(5) .
C23 C24 1.397(5) .
C23 C31 1.514(5) .
C24 C25 1.389(5) .
C24 H24A 0.9300 .
C25 C26 1.400(5) .
C26 C27 1.381(5) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C28 O2 1.233(5) .
C28 O1 1.252(5) .
C29 O4 1.209(5) .
C29 O3 1.288(5) .
C30 O5 1.215(5) .
C30 O6 1.287(5) .
C31 O8 1.233(5) .
C31 O7 1.277(5) .
O1W H1WA 0.8500 .
O1W H1WB 0.8501 .
O2W H2WA 0.8500 .
O2W H2WB 0.8501 .
O3 H3A 0.8200 .
O3W H3WA 0.8500 .
O3W H3WB 0.8501 .
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 1.83 2.679(4) 172.1 1_465
O1W H1WB O2 0.85 2.12 2.754(4) 130.6 1_455
O2W H2WB O2 0.85 2.10 2.730(4) 130.6 1_455
O3W H3WA O4 0.85 2.16 2.951(5) 155.8 1_455
O3 H3A O8 0.82 1.78 2.586(4) 166.0 2_755
O3W H3WB O1 0.85 1.96 2.807(5) 179.6 .
