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#$Date: 2016-03-25 11:23:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179788 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/84/7008457.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_7008457
loop_
_publ_author_name
'Ye, Qiong'
'Tang, Yu-Zhi'
'Wang, Xi-Sen'
'Xiong, Ren-Gen'
_publ_section_title
;
 Strong enhancement of second-harmonic generation (SHG) response
 through multi-chiral centers and metal-coordination.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1570
_journal_page_last               1573
_journal_paper_doi               10.1039/b503039k
_journal_year                    2005
_chemical_formula_sum            'C48 H34 Cd N12 O2'
_chemical_formula_weight         923.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.144(2)
_cell_length_b                   40.776(7)
_cell_length_c                   8.3530(15)
_cell_measurement_temperature    296(2)
_cell_volume                     4136.3(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer
;
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10836
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.782171
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3540
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0693
_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)+(0.0735P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                2619
_reflns_number_total             3540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503039k.txt
_cod_data_source_block           1
_cod_original_cell_volume        4136.2(13)
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               7008457
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 1.0000 0.47167(16) 0.0462(2) Uani 1 2 d S . .
O2 O 0.5000 1.0000 0.179(2) 0.104(7) Uani 1 2 d S . .
O1 O 0.5000 1.0000 0.7416(18) 0.087(6) Uani 1 2 d S . .
C16 C 0.7172(5) 0.89196(17) 0.4674(14) 0.0443(18) Uani 1 1 d . . .
N1 N 0.5949(5) 0.95016(15) 0.4789(14) 0.0525(17) Uani 1 1 d . . .
C11 C 0.6123(6) 0.8943(2) 0.3999(11) 0.051(2) Uani 1 1 d . . .
H11A H 0.5806 0.8762 0.3498 0.061 Uiso 1 1 calc R . .
C8 C 0.7832(5) 0.86069(17) 0.4551(14) 0.045(2) Uani 1 1 d . . .
H8A H 0.8036 0.8539 0.5636 0.054 Uiso 1 1 calc R . .
C6 C 0.7961(7) 0.81432(19) 0.2983(12) 0.048(2) Uani 1 1 d . . .
N12 N 0.7222(5) 0.83364(16) 0.3794(9) 0.0461(18) Uani 1 1 d . . .
H12A H 0.6523 0.8305 0.3850 0.055 Uiso 1 1 calc R . .
C13 C 0.7569(7) 0.91958(19) 0.5428(11) 0.045(2) Uani 1 1 d . . .
H13A H 0.8267 0.9193 0.5885 0.054 Uiso 1 1 calc R . .
C21 C 0.7753(6) 0.7835(2) 0.2266(13) 0.051(2) Uani 1 1 d . . .
H21A H 0.7069 0.7736 0.2393 0.061 Uiso 1 1 calc R . .
C20 C 0.8896(6) 0.86332(19) 0.3545(9) 0.0343(19) Uani 1 1 d . . .
H20A H 0.8787 0.8800 0.2717 0.041 Uiso 1 1 calc R . .
C25 C 0.8528(9) 0.7686(2) 0.1413(13) 0.063(3) Uani 1 1 d . . .
H25A H 0.8402 0.7476 0.1025 0.075 Uiso 1 1 calc R . .
C24 C 0.5563(6) 0.9237(2) 0.4083(11) 0.056(3) Uani 1 1 d . . .
H24A H 0.4870 0.9249 0.3611 0.067 Uiso 1 1 calc R . .
C33 C 0.8949(7) 0.82969(19) 0.2739(10) 0.043(2) Uani 1 1 d . . .
C28 C 0.9556(9) 0.7844(2) 0.1082(12) 0.058(3) Uani 1 1 d . . .
C2 C 1.0367(10) 0.7696(3) 0.0110(13) 0.076(4) Uani 1 1 d . . .
H2B H 1.0237 0.7489 -0.0321 0.091 Uiso 1 1 calc R . .
C9 C 1.1327(8) 0.7850(2) -0.0204(18) 0.077(3) Uani 1 1 d . . .
H9A H 1.1846 0.7751 -0.0864 0.093 Uiso 1 1 calc R . .
C27 C 1.1542(8) 0.8155(3) 0.0455(13) 0.069(3) Uani 1 1 d . . .
H27A H 1.2204 0.8259 0.0222 0.083 Uiso 1 1 calc R . .
C32 C 1.0801(7) 0.8306(2) 0.1439(11) 0.051(2) Uani 1 1 d . . .
H32A H 1.0969 0.8508 0.1895 0.061 Uiso 1 1 calc R . .
C30 C 0.6942(7) 0.9475(2) 0.5509(12) 0.053(2) Uani 1 1 d . . .
H30A H 0.7211 0.9654 0.6081 0.064 Uiso 1 1 calc R . .
C31 C 0.9767(6) 0.8153(2) 0.1768(11) 0.044(2) Uani 1 1 d . . .
C18 C 0.9891(6) 0.87260(19) 0.4530(17) 0.040(2) Uani 1 1 d . . .
C23 C 1.0288(6) 0.8526(2) 0.5722(13) 0.049(2) Uani 1 1 d . . .
H23A H 0.9950 0.8324 0.5886 0.059 Uiso 1 1 calc R . .
C22 C 1.0465(6) 0.9016(2) 0.4264(8) 0.037(2) Uani 1 1 d . . .
H22A H 1.0222 0.9157 0.3463 0.045 Uiso 1 1 calc R . .
C12 C 1.1149(8) 0.8610(3) 0.6668(11) 0.059(3) Uani 1 1 d . . .
H12B H 1.1352 0.8477 0.7523 0.071 Uiso 1 1 calc R . .
C14 C 1.1385(6) 0.9102(2) 0.5149(9) 0.040(2) Uani 1 1 d . . .
C10 C 1.1721(7) 0.8895(3) 0.6353(12) 0.059(3) Uani 1 1 d . . .
H10A H 1.2338 0.8947 0.6960 0.071 Uiso 1 1 calc R . .
C17 C 1.2026(5) 0.93987(18) 0.4772(16) 0.0474(19) Uani 1 1 d . . .
N5 N 1.3112(5) 0.94265(18) 0.5046(9) 0.050(2) Uani 1 1 d . . .
N4 N 1.1607(5) 0.96679(18) 0.4097(10) 0.062(2) Uani 1 1 d . . .
N2 N 1.3347(5) 0.97251(16) 0.4503(14) 0.059(2) Uani 1 1 d . . .
N3 N 1.2482(6) 0.98707(18) 0.3877(12) 0.069(3) 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
_geom_angle_publ_flag
N2 Cd1 N2 171.1(6) 1_455 2_775 ?
N2 Cd1 O1 94.4(3) 1_455 . ?
N2 Cd1 O1 94.4(3) 2_775 . ?
N2 Cd1 N1 90.5(2) 1_455 . ?
N2 Cd1 N1 89.7(2) 2_775 . ?
O1 Cd1 N1 88.5(3) . . ?
N2 Cd1 N1 89.7(2) 1_455 2_675 ?
N2 Cd1 N1 90.5(2) 2_775 2_675 ?
O1 Cd1 N1 88.5(3) . 2_675 ?
N1 Cd1 N1 177.0(6) . 2_675 ?
N2 Cd1 O2 85.6(3) 1_455 . ?
N2 Cd1 O2 85.6(3) 2_775 . ?
O1 Cd1 O2 180.00(2) . . ?
N1 Cd1 O2 91.5(3) . . ?
N1 Cd1 O2 91.5(3) 2_675 . ?
C13 C16 C11 116.7(7) . . ?
C13 C16 C8 122.4(7) . . ?
C11 C16 C8 120.9(8) . . ?
C24 N1 C30 116.9(7) . . ?
C24 N1 Cd1 121.7(6) . . ?
C30 N1 Cd1 121.3(6) . . ?
C24 C11 C16 119.2(8) . . ?
C16 C8 N12 113.3(6) . . ?
C16 C8 C20 115.0(6) . . ?
N12 C8 C20 103.9(7) . . ?
C33 C6 N12 112.6(7) . . ?
C33 C6 C21 120.0(9) . . ?
N12 C6 C21 127.0(8) . . ?
C6 N12 C8 108.2(6) . . ?
C16 C13 C30 120.5(7) . . ?
C25 C21 C6 120.4(8) . . ?
C18 C20 C33 115.6(6) . . ?
C18 C20 C8 113.0(8) . . ?
C33 C20 C8 102.3(6) . . ?
C21 C25 C28 121.1(8) . . ?
N1 C24 C11 124.0(8) . . ?
C6 C33 C31 120.9(8) . . ?
C6 C33 C20 107.9(7) . . ?
C31 C33 C20 131.0(7) . . ?
C31 C28 C25 118.9(9) . . ?
C31 C28 C2 119.3(10) . . ?
C25 C28 C2 121.8(9) . . ?
C9 C2 C28 121.0(10) . . ?
C2 C9 C27 120.2(11) . . ?
C32 C27 C9 121.3(11) . . ?
C27 C32 C31 119.8(9) . . ?
N1 C30 C13 122.6(8) . . ?
C28 C31 C32 118.3(8) . . ?
C28 C31 C33 118.5(8) . . ?
C32 C31 C33 123.2(8) . . ?
C23 C18 C22 116.4(8) . . ?
C23 C18 C20 121.7(7) . . ?
C22 C18 C20 121.8(9) . . ?
C12 C23 C18 122.9(9) . . ?
C14 C22 C18 122.4(8) . . ?
C23 C12 C10 119.4(10) . . ?
C22 C14 C10 118.3(8) . . ?
C22 C14 C17 121.4(8) . . ?
C10 C14 C17 120.3(8) . . ?
C12 C10 C14 120.5(8) . . ?
N5 C17 N4 112.1(7) . . ?
N5 C17 C14 123.5(8) . . ?
N4 C17 C14 124.4(6) . . ?
C17 N5 N2 103.3(7) . . ?
C17 N4 N3 105.0(6) . . ?
N3 N2 N5 112.2(6) . . ?
N3 N2 Cd1 120.4(5) . 1_655 ?
N5 N2 Cd1 127.2(6) . 1_655 ?
N2 N3 N4 107.2(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N2 2.306(6) 1_455 ?
Cd1 N2 2.306(6) 2_775 ?
Cd1 O1 2.255(15) . ?
Cd1 N1 2.337(6) . ?
Cd1 N1 2.337(6) 2_675 ?
Cd1 O2 2.448(18) . ?
C16 C13 1.378(12) . ?
C16 C11 1.396(11) . ?
C16 C8 1.509(9) . ?
N1 C24 1.316(11) . ?
N1 C30 1.352(11) . ?
C11 C24 1.382(11) . ?
C8 N12 1.471(10) . ?
C8 C20 1.545(11) . ?
C6 C33 1.369(11) . ?
C6 N12 1.373(11) . ?
C6 C21 1.414(12) . ?
C13 C30 1.373(12) . ?
C21 C25 1.327(14) . ?
C20 C18 1.510(11) . ?
C20 C33 1.529(11) . ?
C25 C28 1.431(14) . ?
C33 C31 1.411(11) . ?
C28 C31 1.407(12) . ?
C28 C2 1.413(15) . ?
C2 C9 1.350(15) . ?
C9 C27 1.386(14) . ?
C27 C32 1.366(13) . ?
C32 C31 1.429(12) . ?
C18 C23 1.374(15) . ?
C18 C22 1.388(11) . ?
C23 C12 1.355(13) . ?
C22 C14 1.385(10) . ?
C12 C10 1.379(13) . ?
C14 C10 1.375(12) . ?
C14 C17 1.473(11) . ?
C17 N5 1.344(9) . ?
C17 N4 1.335(11) . ?
N5 N2 1.330(9) . ?
N4 N3 1.359(10) . ?
N2 N3 1.315(10) . ?
N2 Cd1 2.306(6) 1_655 ?
