#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/49/7034925.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_7034925
loop_
_publ_author_name
'Hoque, Md Najbul'
'Gogoi, Abhijit'
'Das, Gopal'
_publ_section_title
;
 Anion complexation with cyanobenzoyl substituted first and second
 generation tripodal amide receptors: crystal structure and solution
 studies.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15220
_journal_page_last               15231
_journal_paper_doi               10.1039/c5dt00369e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C30 H27 N7 O3'
_chemical_formula_sum            'C30 H27 N7 O3'
_chemical_formula_weight         533.59
_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
_audit_update_record
;
2015-04-10 deposited with the CCDC.
2015-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.017(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.7331(5)
_cell_length_b                   14.8638(5)
_cell_length_c                   19.2351(6)
_cell_measurement_reflns_used    1004
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.10
_cell_measurement_theta_min      2.54
_cell_volume                     5555.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0314
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37111
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0786P)²+0.4630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                3510
_reflns_number_total             6812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00369e2.cif
_cod_data_source_block           1L
_cod_depositor_comments
'Adding full bibliography for 7034925--7034934.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7034925
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
C12 C 1.11995(10) 0.22918(11) 1.01553(9) 0.0659(5) Uani 1 1 d .
H12A H 1.1638 0.2470 1.0037 0.079 Uiso 1 1 calc R
H12B H 1.1221 0.1652 1.0257 0.079 Uiso 1 1 calc R
N1 N 1.04581(7) 0.25590(8) 1.10699(7) 0.0521(4) Uani 1 1 d .
C24 C 0.84778(8) 0.12164(10) 0.97754(9) 0.0551(4) Uani 1 1 d .
C3 C 0.91805(9) 0.48250(10) 1.05175(9) 0.0603(5) Uani 1 1 d .
C11 C 1.10865(9) 0.27978(11) 1.08101(9) 0.0615(5) Uani 1 1 d .
H11A H 1.1477 0.2688 1.1183 0.074 Uiso 1 1 calc R
H11B H 1.1076 0.3437 1.0708 0.074 Uiso 1 1 calc R
C14 C 0.97634(9) 0.21087(11) 0.85581(9) 0.0577(4) Uani 1 1 d .
C13 C 1.02961(9) 0.18146(11) 0.91767(9) 0.0612(5) Uani 1 1 d .
C22 C 0.98282(10) 0.12242(11) 1.14490(9) 0.0679(5) Uani 1 1 d .
H22A H 0.9917 0.0685 1.1734 0.081 Uiso 1 1 calc R
H22B H 0.9576 0.1640 1.1698 0.081 Uiso 1 1 calc R
C23 C 0.89247(9) 0.15443(10) 1.04420(9) 0.0578(4) Uani 1 1 d .
C4 C 0.85735(9) 0.47132(10) 0.99423(9) 0.0571(4) Uani 1 1 d .
C7 C 0.74623(10) 0.46124(12) 0.88410(9) 0.0679(5) Uani 1 1 d .
C25 C 0.85488(10) 0.03964(11) 0.94555(10) 0.0738(6) Uani 1 1 d .
H25 H 0.8911 0.0018 0.9640 0.089 Uiso 1 1 calc R
C2 C 1.01116(9) 0.41323(11) 1.13294(9) 0.0654(5) Uani 1 1 d .
H2A H 1.0026 0.4512 1.1715 0.079 Uiso 1 1 calc R
H2B H 1.0482 0.4400 1.1128 0.079 Uiso 1 1 calc R
C5 C 0.80431(9) 0.53363(11) 0.98793(9) 0.0664(5) Uani 1 1 d .
H5 H 0.8061 0.5795 1.0211 0.080 Uiso 1 1 calc R
C17 C 0.87704(10) 0.25725(14) 0.73923(10) 0.0719(5) Uani 1 1 d .
C21 C 1.05120(9) 0.16496(10) 1.13713(9) 0.0650(5) Uani 1 1 d .
H21A H 1.0803 0.1673 1.1833 0.078 Uiso 1 1 calc R
H21B H 1.0737 0.1265 1.1074 0.078 Uiso 1 1 calc R
C6 C 0.74895(10) 0.52871(12) 0.93324(10) 0.0699(5) Uani 1 1 d .
H6 H 0.7137 0.5709 0.9297 0.084 Uiso 1 1 calc R
C1 C 1.03244(9) 0.32028(11) 1.16087(9) 0.0621(5) Uani 1 1 d .
H1A H 1.0737 0.3258 1.1963 0.075 Uiso 1 1 calc R
H1B H 0.9964 0.2962 1.1840 0.075 Uiso 1 1 calc R
C27 C 0.75499(9) 0.06857(12) 0.85841(9) 0.0639(5) Uani 1 1 d .
C15 C 0.96417(11) 0.29823(13) 0.83567(12) 0.0881(7) Uani 1 1 d .
H15 H 0.9895 0.3435 0.8616 0.106 Uiso 1 1 calc R
C29 C 0.79394(10) 0.17622(11) 0.94766(11) 0.0762(6) Uani 1 1 d .
H29 H 0.7888 0.2322 0.9678 0.091 Uiso 1 1 calc R
C9 C 0.85376(12) 0.40376(12) 0.94480(10) 0.0808(6) Uani 1 1 d .
H9 H 0.8887 0.3612 0.9487 0.097 Uiso 1 1 calc R
C28 C 0.74776(10) 0.15054(12) 0.88922(11) 0.0769(6) Uani 1 1 d .
H28 H 0.7117 0.1885 0.8706 0.092 Uiso 1 1 calc R
C30 C 0.70567(11) 0.04214(13) 0.79784(12) 0.0833(6) Uani 1 1 d .
C26 C 0.80896(11) 0.01320(12) 0.88662(10) 0.0822(6) Uani 1 1 d .
H26 H 0.8144 -0.0422 0.8658 0.099 Uiso 1 1 calc R
C8 C 0.79909(13) 0.39840(13) 0.88967(10) 0.0873(7) Uani 1 1 d .
H8 H 0.7975 0.3529 0.8563 0.105 Uiso 1 1 calc R
C10 C 0.68985(12) 0.45586(13) 0.82539(11) 0.0796(6) Uani 1 1 d .
C20 C 0.82667(12) 0.28109(16) 0.67828(12) 0.0888(6) Uani 1 1 d .
C19 C 0.93697(13) 0.14691(13) 0.81598(12) 0.1013(8) Uani 1 1 d .
H19 H 0.9435 0.0865 0.8279 0.122 Uiso 1 1 calc R
C16 C 0.91538(12) 0.32148(14) 0.77800(13) 0.0987(8) Uani 1 1 d .
H16 H 0.9087 0.3817 0.7656 0.118 Uiso 1 1 calc R
C18 C 0.88785(13) 0.17052(16) 0.75840(12) 0.1047(8) Uani 1 1 d .
H18 H 0.8619 0.1258 0.7325 0.126 Uiso 1 1 calc R
N4 N 0.94031(7) 0.09907(8) 1.07815(7) 0.0620(4) Uani 1 1 d .
H4N H 0.9461 0.0476 1.0597 0.074 Uiso 1 1 calc R
N3 N 1.06602(8) 0.24554(8) 0.95507(7) 0.0626(4) Uani 1 1 d .
H3N H 1.0571 0.3005 0.9427 0.075 Uiso 1 1 calc R
N2 N 0.94982(7) 0.40871(8) 1.07968(7) 0.0613(4) Uani 1 1 d .
H2N H 0.9334 0.3569 1.0657 0.074 Uiso 1 1 calc R
O3 O 0.88228(6) 0.23014(7) 1.06697(7) 0.0740(4) Uani 1 1 d .
O1 O 0.93826(7) 0.55843(7) 1.07142(7) 0.0919(5) Uani 1 1 d .
O2 O 1.03844(8) 0.10087(8) 0.93150(8) 0.0950(5) Uani 1 1 d .
N6 N 0.78658(11) 0.29919(17) 0.62997(11) 0.1180(7) Uani 1 1 d .
N7 N 0.66494(11) 0.02420(13) 0.75000(12) 0.1187(8) Uani 1 1 d .
N5 N 0.64588(11) 0.45200(13) 0.77793(10) 0.1029(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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N3 C12 C11 112.86(14)
C11 N1 C1 110.56(13)
C11 N1 C21 110.60(13)
C1 N1 C21 109.33(13)
C29 C24 C25 117.57(16)
C29 C24 C23 117.32(15)
C25 C24 C23 125.07(15)
O1 C3 N2 121.74(15)
O1 C3 C4 120.27(14)
N2 C3 C4 117.98(13)
N1 C11 C12 114.86(14)
C15 C14 C19 116.47(17)
C15 C14 C13 124.32(15)
C19 C14 C13 119.21(16)
O2 C13 N3 122.52(17)
O2 C13 C14 120.30(15)
N3 C13 C14 117.17(14)
N4 C22 C21 113.53(15)
O3 C23 N4 122.19(16)
O3 C23 C24 119.27(15)
N4 C23 C24 118.49(14)
C9 C4 C5 118.65(16)
C9 C4 C3 122.14(16)
C5 C4 C3 119.13(15)
C6 C7 C8 119.92(17)
C6 C7 C10 120.78(19)
C8 C7 C10 119.28(18)
C26 C25 C24 120.90(16)
N2 C2 C1 110.81(13)
C6 C5 C4 121.09(16)
C18 C17 C16 118.41(19)
C18 C17 C20 120.73(18)
C16 C17 C20 120.8(2)
N1 C21 C22 114.67(14)
C7 C6 C5 119.63(18)
N1 C1 C2 114.63(14)
C28 C27 C26 119.37(17)
C28 C27 C30 119.08(16)
C26 C27 C30 121.55(16)
C14 C15 C16 122.02(17)
C28 C29 C24 122.07(16)
C8 C9 C4 120.90(18)
C29 C28 C27 119.76(16)
N7 C30 C27 177.2(2)
C27 C26 C25 120.32(17)
C9 C8 C7 119.81(17)
N5 C10 C7 178.7(2)
N6 C20 C17 179.4(3)
C14 C19 C18 121.35(19)
C17 C16 C15 120.62(19)
C17 C18 C19 121.13(18)
C23 N4 C22 122.51(14)
C13 N3 C12 124.44(14)
C3 N2 C2 121.74(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C12 N3 1.454(2)
C12 C11 1.516(2)
N1 C11 1.459(2)
N1 C1 1.468(2)
N1 C21 1.4673(19)
C24 C29 1.380(2)
C24 C25 1.383(2)
C24 C23 1.505(2)
C3 O1 1.2344(18)
C3 N2 1.3294(19)
C3 C4 1.492(2)
C14 C15 1.364(2)
C14 C19 1.374(2)
C14 C13 1.509(2)
C13 O2 1.2329(18)
C13 N3 1.327(2)
C22 N4 1.449(2)
C22 C21 1.521(3)
C23 O3 1.2366(18)
C23 N4 1.334(2)
C4 C9 1.376(2)
C4 C5 1.387(2)
C7 C6 1.373(2)
C7 C8 1.390(3)
C7 C10 1.443(3)
C25 C26 1.380(2)
C2 N2 1.445(2)
C2 C1 1.515(2)
C5 C6 1.381(2)
C17 C18 1.348(3)
C17 C16 1.358(3)
C17 C20 1.443(3)
C27 C28 1.373(2)
C27 C26 1.380(2)
C27 C30 1.437(3)
C15 C16 1.380(3)
C29 C28 1.372(2)
C9 C8 1.377(3)
C30 N7 1.143(2)
C10 N5 1.146(2)
C20 N6 1.143(3)
C19 C18 1.384(3)
