#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:31:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180014 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/08/7030821.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_7030821
loop_
_publ_author_name
'Zhou, Jing-Ru'
'Liu, Da-Peng'
'He, Yue'
'Kong, Xiang-Jian'
'Zhang, Zhi-Ming'
'Ren, Yan-Ping'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 A highly selective colorimetric chemosensor for cobalt(ii) ions based on
 a tripodal amide ligand.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11579
_journal_page_last               11586
_journal_paper_doi               10.1039/c4dt00776j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C30 H33 N7 O9'
_chemical_formula_weight         635.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.063(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9605(6)
_cell_length_b                   41.573(5)
_cell_length_c                   12.0127(11)
_cell_measurement_reflns_used    1641
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2250
_cell_measurement_theta_min      3.5950
_cell_volume                     2911.0(5)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'SHELXTL V.5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_sigmaI/netI    0.1495
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13244
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.9946
_exptl_absorpt_correction_T_min  0.9892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0237P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                2979
_reflns_number_total             5718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00776j2.cif
_cod_data_source_block           H3L
_cod_depositor_comments
'Adding full bibliography for 7030821--7030825.cif.'
_cod_original_sg_symbol_H-M      p2(1)/n
_cod_database_code               7030821
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O1 O 0.7610(3) 0.20255(6) 0.30390(17) 0.0236(6) Uani 1 1 d .
O2 O 0.3275(4) 0.05777(7) 0.08698(19) 0.0295(6) Uani 1 1 d .
O3 O 0.6826(4) 0.03684(7) 0.1090(2) 0.0340(7) Uani 1 1 d .
O4 O 0.5981(3) 0.18103(6) 0.76550(16) 0.0237(6) Uani 1 1 d .
O5 O 0.1449(4) 0.05156(7) 0.43148(18) 0.0279(6) Uani 1 1 d .
O6 O 0.4731(4) 0.04650(7) 0.3691(2) 0.0402(8) Uani 1 1 d .
O7 O 0.6258(3) 0.31226(6) 0.58153(17) 0.0226(6) Uani 1 1 d .
O8 O 0.0400(4) 0.44236(7) 0.28900(19) 0.0303(7) Uani 1 1 d .
O9 O 0.3457(4) 0.45173(8) 0.2145(2) 0.0547(10) Uani 1 1 d .
N1 N 1.0862(4) 0.22940(7) 0.5295(2) 0.0183(7) Uani 1 1 d .
N2 N 1.1218(4) 0.18234(7) 0.3451(2) 0.0187(7) Uani 1 1 d .
H2C H 1.2052 0.1648 0.3617 0.022 Uiso 1 1 calc R
N3 N 0.9539(4) 0.12328(8) 0.2625(2) 0.0216(7) Uani 1 1 d .
N4 N 0.8461(4) 0.18880(8) 0.6493(2) 0.0214(7) Uani 1 1 d .
H4A H 0.9050 0.1808 0.5939 0.026 Uiso 1 1 calc R
N5 N 0.7209(4) 0.13043(8) 0.5472(2) 0.0229(7) Uani 1 1 d .
N6 N 0.8738(4) 0.31493(7) 0.4611(2) 0.0192(7) Uani 1 1 d .
H6B H 0.9024 0.3239 0.3992 0.023 Uiso 1 1 calc R
N7 N 0.6706(4) 0.37014(8) 0.3707(2) 0.0245(8) Uani 1 1 d .
C1 C 1.2896(5) 0.22604(9) 0.4796(3) 0.0228(9) Uani 1 1 d .
H1A H 1.3988 0.2111 0.5270 0.027 Uiso 1 1 calc R
H1B H 1.3659 0.2472 0.4810 0.027 Uiso 1 1 calc R
C2 C 1.2344(5) 0.21368(9) 0.3582(3) 0.0212(9) Uani 1 1 d .
H2A H 1.1339 0.2295 0.3100 0.025 Uiso 1 1 calc R
H2B H 1.3787 0.2122 0.3300 0.025 Uiso 1 1 calc R
C3 C 0.8938(5) 0.17959(10) 0.3082(2) 0.0181(8) Uani 1 1 d .
C4 C 0.8040(5) 0.14729(9) 0.2666(2) 0.0180(8) Uani 1 1 d .
C5 C 0.5695(5) 0.14419(9) 0.2257(2) 0.0179(8) Uani 1 1 d .
H5A H 0.4698 0.1618 0.2288 0.021 Uiso 1 1 calc R
C6 C 0.4834(5) 0.11520(9) 0.1807(3) 0.0211(9) Uani 1 1 d .
H6A H 0.3229 0.1124 0.1543 0.025 Uiso 1 1 calc R
C7 C 0.6339(5) 0.09022(9) 0.1743(3) 0.0200(8) Uani 1 1 d .
C8 C 0.8668(5) 0.09549(9) 0.2165(3) 0.0216(8) Uani 1 1 d .
H8A H 0.9700 0.0783 0.2124 0.026 Uiso 1 1 calc R
C9 C 0.5557(5) 0.05888(10) 0.1215(3) 0.0239(9) Uani 1 1 d .
C10 C 0.2324(6) 0.02870(10) 0.0309(3) 0.0378(11) Uani 1 1 d .
H10A H 0.0650 0.0306 0.0096 0.057 Uiso 1 1 calc R
H10B H 0.2732 0.0104 0.0827 0.057 Uiso 1 1 calc R
H10C H 0.2942 0.0253 -0.0376 0.057 Uiso 1 1 calc R
C11 C 1.1426(5) 0.22881(9) 0.6549(2) 0.0211(8) Uani 1 1 d .
H11A H 1.1952 0.2504 0.6841 0.025 Uiso 1 1 calc R
H11B H 1.2687 0.2134 0.6814 0.025 Uiso 1 1 calc R
C12 C 0.9356(5) 0.21918(10) 0.7006(3) 0.0248(9) Uani 1 1 d .
H12A H 0.9788 0.2168 0.7844 0.030 Uiso 1 1 calc R
H12B H 0.8162 0.2360 0.6827 0.030 Uiso 1 1 calc R
C13 C 0.6797(5) 0.17272(9) 0.6825(3) 0.0186(8) Uani 1 1 d .
C14 C 0.5889(5) 0.14384(9) 0.6138(3) 0.0192(8) Uani 1 1 d .
C15 C 0.3738(5) 0.13214(10) 0.6194(3) 0.0230(9) Uani 1 1 d .
H15A H 0.2852 0.1423 0.6664 0.028 Uiso 1 1 calc R
C16 C 0.2909(5) 0.10563(10) 0.5560(3) 0.0244(9) Uani 1 1 d .
H16A H 0.1426 0.0975 0.5575 0.029 Uiso 1 1 calc R
C17 C 0.4256(5) 0.09070(10) 0.4897(3) 0.0219(9) Uani 1 1 d .
C18 C 0.6389(5) 0.10424(10) 0.4889(3) 0.0237(9) Uani 1 1 d .
H18A H 0.7320 0.0941 0.4439 0.028 Uiso 1 1 calc R
C19 C 0.3560(5) 0.06111(10) 0.4232(3) 0.0234(9) Uani 1 1 d .
C20 C 0.0623(6) 0.02206(11) 0.3725(3) 0.0362(11) Uani 1 1 d .
H20A H -0.0923 0.0173 0.3841 0.054 Uiso 1 1 calc R
H20B H 0.1655 0.0043 0.4026 0.054 Uiso 1 1 calc R
H20C H 0.0578 0.0246 0.2910 0.054 Uiso 1 1 calc R
C21 C 0.9362(5) 0.25618(9) 0.4814(3) 0.0189(8) Uani 1 1 d .
H21A H 0.7862 0.2534 0.5032 0.023 Uiso 1 1 calc R
H21B H 0.9091 0.2548 0.3973 0.023 Uiso 1 1 calc R
C22 C 1.0263(5) 0.28971(9) 0.5177(3) 0.0210(9) Uani 1 1 d .
H22A H 1.0434 0.2919 0.6011 0.025 Uiso 1 1 calc R
H22B H 1.1797 0.2925 0.4996 0.025 Uiso 1 1 calc R
C23 C 0.6907(5) 0.32475(9) 0.5011(3) 0.0196(8) Uani 1 1 d .
C24 C 0.5666(5) 0.35371(9) 0.4429(2) 0.0172(8) Uani 1 1 d .
C25 C 0.3586(5) 0.36293(9) 0.4648(3) 0.0205(9) Uani 1 1 d .
H25A H 0.2923 0.3510 0.5171 0.025 Uiso 1 1 calc R
C26 C 0.2465(5) 0.38928(9) 0.4115(3) 0.0202(9) Uani 1 1 d .
H26A H 0.1004 0.3954 0.4244 0.024 Uiso 1 1 calc R
C27 C 0.3520(5) 0.40696(9) 0.3380(3) 0.0192(8) Uani 1 1 d .
C28 C 0.5637(5) 0.39606(10) 0.3213(3) 0.0250(9) Uani 1 1 d .
H28A H 0.6363 0.4080 0.2713 0.030 Uiso 1 1 calc R
C29 C 0.2511(5) 0.43593(10) 0.2745(3) 0.0260(9) Uani 1 1 d .
C30 C -0.0747(5) 0.46961(10) 0.2257(3) 0.0317(10) Uani 1 1 d .
H30A H -0.2277 0.4722 0.2425 0.047 Uiso 1 1 calc R
H30B H -0.0891 0.4659 0.1439 0.047 Uiso 1 1 calc R
H30C H 0.0153 0.4892 0.2479 0.047 Uiso 1 1 calc R
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C9 O2 C10 116.7(3)
C19 O5 C20 116.2(2)
C29 O8 C30 116.2(3)
C1 N1 C21 113.5(2)
C1 N1 C11 112.7(2)
C21 N1 C11 113.9(3)
C3 N2 C2 121.5(3)
C8 N3 C4 116.8(3)
C13 N4 C12 122.7(3)
C18 N5 C14 116.9(3)
C23 N6 C22 121.6(2)
C28 N7 C24 117.1(3)
N1 C1 C2 113.2(2)
N2 C2 C1 114.1(3)
O1 C3 N2 122.9(3)
O1 C3 C4 120.0(3)
N2 C3 C4 117.0(3)
N3 C4 C5 123.0(3)
N3 C4 C3 119.0(3)
C5 C4 C3 117.8(3)
C6 C5 C4 119.1(3)
C5 C6 C7 119.1(3)
C6 C7 C8 118.0(3)
C6 C7 C9 122.3(3)
C8 C7 C9 119.7(3)
N3 C8 C7 123.9(3)
O3 C9 O2 123.6(4)
O3 C9 C7 124.6(3)
O2 C9 C7 111.8(3)
N1 C11 C12 110.4(2)
N4 C12 C11 109.4(3)
O4 C13 N4 122.9(3)
O4 C13 C14 120.6(3)
N4 C13 C14 116.5(3)
N5 C14 C15 122.8(3)
N5 C14 C13 118.0(3)
C15 C14 C13 119.2(3)
C16 C15 C14 119.0(3)
C15 C16 C17 119.5(3)
C16 C17 C18 117.5(3)
C16 C17 C19 123.4(3)
C18 C17 C19 119.1(3)
N5 C18 C17 124.2(3)
O6 C19 O5 123.0(3)
O6 C19 C17 125.4(3)
O5 C19 C17 111.6(3)
N1 C21 C22 115.5(3)
N6 C22 C21 112.1(3)
O7 C23 N6 124.4(3)
O7 C23 C24 119.9(3)
N6 C23 C24 115.6(3)
N7 C24 C25 122.3(3)
N7 C24 C23 117.1(3)
C25 C24 C23 120.6(3)
C26 C25 C24 120.4(3)
C25 C26 C27 118.4(3)
C28 C27 C26 117.4(3)
C28 C27 C29 118.2(3)
C26 C27 C29 124.4(3)
N7 C28 C27 124.3(3)
O9 C29 O8 122.9(4)
O9 C29 C27 124.2(3)
O8 C29 C27 112.8(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C3 1.234(4)
O2 C9 1.337(4)
O2 C10 1.441(4)
O3 C9 1.217(4)
O4 C13 1.246(3)
O5 C19 1.343(4)
O5 C20 1.450(4)
O6 C19 1.212(4)
O7 C23 1.228(3)
O8 C29 1.333(4)
O8 C30 1.453(4)
O9 C29 1.199(4)
N1 C1 1.467(3)
N1 C21 1.469(4)
N1 C11 1.473(4)
N2 C3 1.344(4)
N2 C2 1.459(4)
N3 C8 1.338(4)
N3 C4 1.347(4)
N4 C13 1.325(4)
N4 C12 1.457(5)
N5 C18 1.331(5)
N5 C14 1.353(4)
N6 C23 1.345(3)
N6 C22 1.460(4)
N7 C28 1.327(5)
N7 C24 1.351(4)
C1 C2 1.516(4)
C3 C4 1.493(5)
C4 C5 1.387(4)
C5 C6 1.376(5)
C6 C7 1.385(5)
C7 C8 1.392(4)
C7 C9 1.481(5)
C11 C12 1.506(4)
C13 C14 1.493(5)
C14 C15 1.386(4)
C15 C16 1.371(5)
C16 C17 1.390(4)
C17 C18 1.392(4)
C17 C19 1.478(5)
C21 C22 1.525(5)
C23 C24 1.506(5)
C24 C25 1.375(4)
C25 C26 1.370(5)
C26 C27 1.396(4)
C27 C28 1.394(4)
C27 C29 1.484(5)
