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#$Date: 2016-03-26 14:30:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180265 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/51/7115129.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_7115129
loop_
_publ_author_name
'Lin, Wenbin'
'Ma, Ling'
'Evans, Owen R.'
_publ_section_title
;
 NLO-active zinc(ii) and cadmium(ii) coordination networks with 8-fold
 diamondoid structures
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2263
_journal_paper_doi               10.1039/b007335k
_journal_year                    2000
_chemical_formula_sum            'C28 H20 Cd N2 O4'
_chemical_formula_weight         560.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 96.359(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.250(4)
_cell_length_b                   9.1085(17)
_cell_length_c                   12.503(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2518.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_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  0.0780
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7563
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.903
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_refine_diff_density_max         3.149
_refine_diff_density_min         -2.707
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5352
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1508P)²+14.4983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.2319
_reflns_number_gt                4405
_reflns_number_total             5352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007335k.txt
_cod_data_source_block           compound1
_cod_database_code               7115129
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'
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 0.0000 0.36302(9) 0.5000 0.0340(3) Uani 1 2 d S
Cd2 Cd 0.5000 -0.74016(10) 1.0000 0.0367(3) Uani 1 2 d S
O4 O 0.0993(4) 0.2510(11) 0.4923(7) 0.052(2) Uani 1 1 d .
N2 N 0.4466(4) -0.5646(13) 0.9037(8) 0.043(2) Uani 1 1 d .
O3 O 0.0485(4) 0.2243(12) 0.6360(7) 0.055(2) Uani 1 1 d .
O1 O 0.4450(3) -0.7817(11) 1.1507(7) 0.053(2) Uani 1 1 d .
C23 C 0.3275(5) -0.2461(15) 0.7422(9) 0.041(2) Uani 1 1 d .
H23 H 0.3376 -0.2110 0.6748 0.049 Uiso 1 1 calc R
C18 C 0.1836(6) -0.057(2) 0.7794(12) 0.067(5) Uani 1 1 d .
H18 H 0.1813 -0.0948 0.8497 0.081 Uiso 1 1 calc R
C24 C 0.3681(5) -0.3482(14) 0.7988(9) 0.040(3) Uani 1 1 d .
C19 C 0.2320(5) -0.0965(13) 0.7229(10) 0.042(3) Uani 1 1 d .
C17 C 0.1383(7) 0.038(2) 0.7331(12) 0.073(5) Uani 1 1 d .
H17 H 0.1052 0.0623 0.7717 0.087 Uiso 1 1 calc R
C15 C 0.0949(5) 0.1986(12) 0.5839(8) 0.037(2) Uani 1 1 d .
C16 C 0.1412(5) 0.0981(15) 0.6306(9) 0.043(3) Uani 1 1 d .
C25 C 0.3627(5) -0.3936(17) 0.9055(9) 0.053(3) Uani 1 1 d .
H25 H 0.3324 -0.3522 0.9441 0.063 Uiso 1 1 calc R
C20 C 0.2355(5) -0.0373(14) 0.6207(8) 0.043(2) Uani 1 1 d .
H20 H 0.2682 -0.0622 0.5815 0.052 Uiso 1 1 calc R
O2 O 0.4195(5) -0.8899(16) 1.0017(8) 0.082(4) Uani 1 1 d .
C1 C 0.4124(5) -0.8708(14) 1.0973(9) 0.042(2) Uani 1 1 d .
C2 C 0.3622(5) -0.9500(14) 1.1450(9) 0.045(3) Uani 1 1 d .
C27 C 0.4525(4) -0.5149(13) 0.8046(8) 0.039(2) Uani 1 1 d .
H27 H 0.4845 -0.5547 0.7691 0.047 Uiso 1 1 calc R
C28 C 0.4165(5) -0.4119(13) 0.7501(9) 0.041(2) Uani 1 1 d .
H28 H 0.4239 -0.3829 0.6798 0.050 Uiso 1 1 calc R
C5 C 0.2694(5) -1.0926(14) 1.2367(11) 0.051(3) Uani 1 1 d .
C7 C 0.3201(6) -1.0305(17) 1.0806(11) 0.061(4) Uani 1 1 d .
H7 H 0.3226 -1.0364 1.0054 0.073 Uiso 1 1 calc R
C4 C 0.3105(5) -1.0090(15) 1.2991(10) 0.051(3) Uani 1 1 d .
H4 H 0.3067 -0.9975 1.3736 0.061 Uiso 1 1 calc R
C3 C 0.3579(6) -0.9403(17) 1.2544(10) 0.055(3) Uani 1 1 d .
H3 H 0.3874 -0.8866 1.2992 0.066 Uiso 1 1 calc R
C6 C 0.2740(7) -1.1028(19) 1.1248(11) 0.070(4) Uani 1 1 d .
H6 H 0.2455 -1.1593 1.0801 0.084 Uiso 1 1 calc R
C21 C 0.1906(5) 0.0586(12) 0.5767(8) 0.038(2) Uani 1 1 d .
H21 H 0.1937 0.0987 0.5074 0.046 Uiso 1 1 calc R
C22 C 0.2763(5) -0.1957(14) 0.7766(9) 0.041(2) Uani 1 1 d .
H22 H 0.2681 -0.2298 0.8453 0.049 Uiso 1 1 calc R
C26 C 0.4013(5) -0.4972(15) 0.9527(9) 0.047(3) Uani 1 1 d .
H26 H 0.3967 -0.5249 1.0246 0.057 Uiso 1 1 calc R
N1 N 0.0400(4) -1.4572(11) 1.3995(7) 0.042(2) Uani 1 1 d .
C13 C 0.0738(5) -1.3515(15) 1.4514(10) 0.051(3) Uani 1 1 d .
H13 H 0.0662 -1.3241 1.5220 0.062 Uiso 1 1 calc R
C14 C 0.1192(6) -1.2818(17) 1.4048(11) 0.060(3) Uani 1 1 d .
H14 H 0.1435 -1.2095 1.4436 0.072 Uiso 1 1 calc R
C10 C 0.1296(5) -1.3190(14) 1.2982(10) 0.050(3) Uani 1 1 d .
C11 C 0.0938(6) -1.4221(14) 1.2470(10) 0.052(3) Uani 1 1 d .
H11 H 0.0990 -1.4478 1.1749 0.062 Uiso 1 1 calc R
C12 C 0.0493(5) -1.4918(14) 1.2985(9) 0.045(3) Uani 1 1 d .
H12 H 0.0250 -1.5653 1.2612 0.053 Uiso 1 1 calc R
C9 C 0.1773(6) -1.2506(15) 1.2406(12) 0.053(3) Uani 1 1 d .
H9 H 0.1772 -1.2701 1.1660 0.063 Uiso 1 1 calc R
C8 C 0.2204(6) -1.1629(16) 1.2883(11) 0.056(3) Uani 1 1 d .
H8 H 0.2194 -1.1442 1.3628 0.067 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'
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
O3 Cd1 O3 113.0(6) 2_556 .
O3 Cd1 N1 99.6(3) 2_556 1_574
O3 Cd1 N1 128.3(3) . 1_574
O3 Cd1 N1 128.3(3) 2_556 2_577
O3 Cd1 N1 99.6(3) . 2_577
N1 Cd1 N1 89.3(5) 1_574 2_577
O3 Cd1 O4 56.3(3) 2_556 2_556
O3 Cd1 O4 95.4(3) . 2_556
N1 Cd1 O4 136.4(3) 1_574 2_556
N1 Cd1 O4 82.5(3) 2_577 2_556
O3 Cd1 O4 95.4(3) 2_556 .
O3 Cd1 O4 56.3(3) . .
N1 Cd1 O4 82.5(3) 1_574 .
N1 Cd1 O4 136.4(3) 2_577 .
O4 Cd1 O4 130.6(5) 2_556 .
O3 Cd1 C15 28.7(3) 2_556 2_556
O3 Cd1 C15 105.4(4) . 2_556
N1 Cd1 C15 121.0(3) 1_574 2_556
N1 Cd1 C15 105.9(3) 2_577 2_556
O4 Cd1 C15 27.6(3) 2_556 2_556
O4 Cd1 C15 115.1(3) . 2_556
O3 Cd1 C15 105.4(3) 2_556 .
O3 Cd1 C15 28.7(3) . .
N1 Cd1 C15 105.9(3) 1_574 .
N1 Cd1 C15 121.0(3) 2_577 .
O4 Cd1 C15 115.1(3) 2_556 .
O4 Cd1 C15 27.6(3) . .
C15 Cd1 C15 112.7(5) 2_556 .
O2 Cd2 O2 105.5(7) . 2_657
O2 Cd2 N2 142.7(3) . 2_657
O2 Cd2 N2 93.5(4) 2_657 2_657
O2 Cd2 N2 93.5(4) . .
O2 Cd2 N2 142.7(3) 2_657 .
N2 Cd2 N2 89.9(6) 2_657 .
O2 Cd2 O1 112.9(4) . 2_657
O2 Cd2 O1 54.5(3) 2_657 2_657
N2 Cd2 O1 104.3(3) 2_657 2_657
N2 Cd2 O1 88.7(3) . 2_657
O2 Cd2 O1 54.5(3) . .
O2 Cd2 O1 112.9(4) 2_657 .
N2 Cd2 O1 88.7(3) 2_657 .
N2 Cd2 O1 104.3(3) . .
O1 Cd2 O1 161.8(5) 2_657 .
O2 Cd2 C1 27.2(4) . .
O2 Cd2 C1 110.7(4) 2_657 .
N2 Cd2 C1 115.9(3) 2_657 .
N2 Cd2 C1 100.9(3) . .
O1 Cd2 C1 138.4(4) 2_657 .
O1 Cd2 C1 27.3(3) . .
O2 Cd2 C1 110.7(4) . 2_657
O2 Cd2 C1 27.2(4) 2_657 2_657
N2 Cd2 C1 100.9(3) 2_657 2_657
N2 Cd2 C1 115.9(3) . 2_657
O1 Cd2 C1 27.3(3) 2_657 2_657
O1 Cd2 C1 138.4(4) . 2_657
C1 Cd2 C1 127.4(5) . 2_657
C15 O4 Cd1 87.8(6) . .
C27 N2 C26 114.4(10) . .
C27 N2 Cd2 129.2(8) . .
C26 N2 Cd2 116.4(7) . .
C15 O3 Cd1 93.6(6) . .
C1 O1 Cd2 90.0(6) . .
C22 C23 C24 125.2(11) . .
C17 C18 C19 120.5(12) . .
C28 C24 C25 115.7(11) . .
C28 C24 C23 121.5(10) . .
C25 C24 C23 122.8(10) . .
C20 C19 C18 119.1(11) . .
C20 C19 C22 124.1(10) . .
C18 C19 C22 116.8(11) . .
C18 C17 C16 120.9(11) . .
O4 C15 O3 122.3(10) . .
O4 C15 C16 119.0(10) . .
O3 C15 C16 118.7(9) . .
O4 C15 Cd1 64.6(6) . .
O3 C15 Cd1 57.7(6) . .
C16 C15 Cd1 173.9(8) . .
C21 C16 C17 117.4(11) . .
C21 C16 C15 122.0(10) . .
C17 C16 C15 120.7(10) . .
C26 C25 C24 119.6(10) . .
C19 C20 C21 119.6(9) . .
C1 O2 Cd2 96.4(8) . .
O1 C1 O2 119.0(10) . .
O1 C1 C2 121.2(10) . .
O2 C1 C2 119.7(11) . .
O1 C1 Cd2 62.7(5) . .
O2 C1 Cd2 56.5(7) . .
C2 C1 Cd2 176.1(8) . .
C7 C2 C3 119.6(10) . .
C7 C2 C1 120.7(10) . .
C3 C2 C1 119.7(11) . .
N2 C27 C28 125.5(10) . .
C27 C28 C24 119.9(10) . .
C4 C5 C6 118.9(10) . .
C4 C5 C8 118.2(12) . .
C6 C5 C8 122.8(13) . .
C2 C7 C6 120.5(12) . .
C5 C4 C3 120.6(11) . .
C4 C3 C2 120.3(12) . .
C7 C6 C5 120.0(13) . .
C20 C21 C16 122.5(9) . .
C23 C22 C19 128.6(11) . .
C25 C26 N2 124.8(10) . .
C13 N1 C12 119.0(9) . .
C13 N1 Cd1 118.5(7) . 1_536
C12 N1 Cd1 117.2(8) . 1_536
N1 C13 C14 121.7(12) . .
C13 C14 C10 119.4(13) . .
C11 C10 C14 117.7(10) . .
C11 C10 C9 118.6(11) . .
C14 C10 C9 123.7(13) . .
C10 C11 C12 120.7(11) . .
N1 C12 C11 121.4(11) . .
C8 C9 C10 123.5(13) . .
C9 C8 C5 126.4(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.290(9) 2_556
Cd1 O3 2.290(9) .
Cd1 N1 2.301(8) 1_574
Cd1 N1 2.301(8) 2_577
Cd1 O4 2.444(8) 2_556
Cd1 O4 2.444(8) .
Cd1 C15 2.704(11) 2_556
Cd1 C15 2.704(11) .
Cd2 O2 2.253(12) .
Cd2 O2 2.253(12) 2_657
Cd2 N2 2.259(10) 2_657
Cd2 N2 2.259(10) .
Cd2 O1 2.387(7) 2_657
Cd2 O1 2.387(7) .
Cd2 C1 2.687(10) .
Cd2 C1 2.687(10) 2_657
O4 C15 1.254(13) .
N2 C27 1.339(14) .
N2 C26 1.380(14) .
O3 C15 1.302(13) .
O1 C1 1.234(14) .
C23 C22 1.342(15) .
C23 C24 1.428(18) .
C18 C17 1.405(19) .
C18 C19 1.399(15) .
C24 C28 1.418(15) .
C24 C25 1.415(17) .
C19 C20 1.397(16) .
C19 C22 1.447(17) .
C17 C16 1.400(16) .
C15 C16 1.452(16) .
C16 C21 1.399(13) .
C25 C26 1.366(18) .
C20 C21 1.392(15) .
O2 C1 1.235(15) .
C1 C2 1.507(14) .
C2 C7 1.377(18) .
C2 C3 1.384(17) .
C27 C28 1.366(16) .
C5 C4 1.365(19) .
C5 C6 1.417(19) .
C5 C8 1.473(15) .
C7 C6 1.383(16) .
C4 C3 1.396(16) .
N1 C13 1.345(16) .
N1 C12 1.340(13) .
N1 Cd1 2.301(8) 1_536
C13 C14 1.376(16) .
C14 C10 1.418(18) .
C10 C11 1.35(2) .
C10 C9 1.484(15) .
C11 C12 1.393(14) .
C9 C8 1.34(2) .
