#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/97/7009763.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_7009763
loop_
_publ_author_name
'Evans, Owen R.'
'Lin, Wenbin'
_publ_section_title
;
 Towards rational synthesis of polar solids. Synthesis and X-ray
 structures of cadmium(II) meta-pyridinecarboxylate coordination
 polymers †
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3949
_journal_paper_doi               10.1039/b003441j
_journal_year                    2000
_chemical_formula_sum            'C28 H19 Cd N2 O4.5'
_chemical_formula_weight         567.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.230(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.4582(17)
_cell_length_b                   16.087(2)
_cell_length_c                   25.536(4)
_cell_measurement_temperature    198(2)
_cell_volume                     4705.9(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.684
_diffrn_measured_fraction_theta_max 0.684
_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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0913
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            9312
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.969
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2280
_refine_diff_density_max         1.667
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0661
_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)+(0.1276P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.2034
_reflns_number_gt                2238
_reflns_number_total             3996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003441j.txt
_cod_data_source_block           compound2
_cod_original_cell_volume        4705.7(12)
_cod_original_formula_sum        'C28 H19 Cd N2 O4.50'
_cod_database_code               7009763
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.84911(5) 0.21012(4) 0.72151(2) 0.0367(2) Uani 1 1 d . . .
O5 O 1.0000 0.2960(6) 0.7500 0.043(2) Uani 1 2 d S . .
O3 O 0.8496(5) 0.2900(4) 0.6457(2) 0.0466(16) Uani 1 1 d . . .
O1 O 0.8261(5) 0.1191(4) 0.7890(2) 0.0389(14) Uani 1 1 d . . .
C3 C 0.7838(7) 0.0149(6) 0.8776(3) 0.043(2) Uani 1 1 d . . .
H3 H 0.7436 -0.0020 0.8464 0.051 Uiso 1 1 calc R . .
C1 C 0.9052(7) 0.1137(5) 0.8243(3) 0.0315(19) Uani 1 1 d . . .
C2 C 0.8711(6) 0.0739(5) 0.8755(3) 0.0308(18) Uani 1 1 d . . .
C7 C 0.9306(7) 0.0962(6) 0.9218(4) 0.042(2) Uani 1 1 d . . .
H7 H 0.9930 0.1350 0.9204 0.050 Uiso 1 1 calc R . .
C6 C 0.9007(7) 0.0634(6) 0.9691(3) 0.041(2) Uani 1 1 d . . .
H6 H 0.9415 0.0808 1.0000 0.049 Uiso 1 1 calc R . .
C5 C 0.8120(7) 0.0053(5) 0.9728(3) 0.039(2) Uani 1 1 d . . .
O4 O 1.0147(7) 0.3624(5) 0.6596(3) 0.065(2) Uani 1 1 d . . .
C15 C 0.9424(8) 0.3227(6) 0.6306(4) 0.046(2) Uani 1 1 d . . .
C17 C 0.9021(8) 0.2697(6) 0.5390(4) 0.047(2) Uani 1 1 d . . .
H17 H 0.8260 0.2543 0.5494 0.056 Uiso 1 1 calc R . .
C16 C 0.9759(8) 0.3105(6) 0.5745(4) 0.042(2) Uani 1 1 d . . .
C4 C 0.7545(7) -0.0203(6) 0.9262(4) 0.044(2) Uani 1 1 d . . .
H4 H 0.6955 -0.0617 0.9276 0.052 Uiso 1 1 calc R . .
O2 O 1.0089(5) 0.1349(4) 0.8207(3) 0.0519(18) Uani 1 1 d . . .
C18 C 0.9370(8) 0.2515(6) 0.4894(4) 0.044(2) Uani 1 1 d . . .
H18 H 0.8842 0.2241 0.4660 0.053 Uiso 1 1 calc R . .
C21 C 1.0837(8) 0.3356(7) 0.5577(4) 0.053(3) Uani 1 1 d . . .
H21 H 1.1345 0.3655 0.5808 0.063 Uiso 1 1 calc R . .
N1 N 0.7082(6) -0.1338(5) 1.1751(3) 0.0383(17) Uani 1 1 d . . .
C9 C 0.6733(7) -0.0475(6) 1.0389(3) 0.037(2) Uani 1 1 d . . .
H9 H 0.6121 -0.0474 1.0132 0.044 Uiso 1 1 calc R . .
C14 C 0.7279(7) -0.1129(6) 1.1257(3) 0.040(2) Uani 1 1 d . . .
H14 H 0.8017 -0.1260 1.1116 0.048 Uiso 1 1 calc R . .
C10 C 0.6458(7) -0.0725(5) 1.0937(4) 0.039(2) Uani 1 1 d . . .
C11 C 0.5403(8) -0.0560(7) 1.1155(4) 0.056(3) Uani 1 1 d . . .
H11 H 0.4813 -0.0286 1.0953 0.067 Uiso 1 1 calc R . .
C8 C 0.7799(7) -0.0252(6) 1.0247(3) 0.044(2) Uani 1 1 d . . .
H8 H 0.8406 -0.0295 1.0504 0.053 Uiso 1 1 calc R . .
C13 C 0.6060(8) -0.1165(7) 1.1948(4) 0.054(3) Uani 1 1 d . . .
H13 H 0.5924 -0.1309 1.2302 0.064 Uiso 1 1 calc R . .
C12 C 0.5184(9) -0.0785(8) 1.1666(5) 0.078(4) Uani 1 1 d . . .
H12 H 0.4447 -0.0680 1.1816 0.093 Uiso 1 1 calc R . .
N2 N 1.2235(6) 0.1994(5) 0.2658(3) 0.0414(18) Uani 1 1 d . . .
C28 C 1.1727(8) 0.2190(6) 0.3114(4) 0.047(2) Uani 1 1 d . . .
H28 H 1.1821 0.2742 0.3241 0.056 Uiso 1 1 calc R . .
C24 C 1.1085(8) 0.1649(6) 0.3407(4) 0.046(2) Uani 1 1 d . . .
C26 C 1.1535(8) 0.0625(6) 0.2763(4) 0.056(3) Uani 1 1 d . . .
H26 H 1.1480 0.0075 0.2629 0.067 Uiso 1 1 calc R . .
C25 C 1.0989(8) 0.0833(6) 0.3215(4) 0.055(3) Uani 1 1 d . . .
H25 H 1.0550 0.0430 0.3399 0.066 Uiso 1 1 calc R . .
C22 C 1.0949(8) 0.2503(7) 0.4206(4) 0.052(2) Uani 1 1 d . . .
H22 H 1.1584 0.2822 0.4082 0.062 Uiso 1 1 calc R . .
C27 C 1.2161(8) 0.1217(7) 0.2505(4) 0.056(3) Uani 1 1 d . . .
H27 H 1.2563 0.1056 0.2199 0.067 Uiso 1 1 calc R . .
C23 C 1.0542(9) 0.1888(7) 0.3897(4) 0.058(3) Uani 1 1 d . . .
H23 H 0.9867 0.1594 0.4002 0.070 Uiso 1 1 calc R . .
C19 C 1.0488(8) 0.2723(5) 0.4725(4) 0.040(2) Uani 1 1 d . . .
C20 C 1.1185(9) 0.3173(7) 0.5071(4) 0.055(3) Uani 1 1 d . . .
H20 H 1.1925 0.3363 0.4959 0.066 Uiso 1 1 calc R . .
H5 H 1.009(6) 0.334(5) 0.721(3) 0.03(2) Uiso 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
O1 Cd1 O2 96.3(2) . 2_756 ?
O1 Cd1 O5 104.06(19) . . ?
O2 Cd1 O5 86.0(2) 2_756 . ?
O1 Cd1 O3 170.7(2) . . ?
O2 Cd1 O3 83.5(2) 2_756 . ?
O5 Cd1 O3 85.2(2) . . ?
O1 Cd1 N1 87.5(2) . 6 ?
O2 Cd1 N1 88.5(2) 2_756 6 ?
O5 Cd1 N1 167.71(18) . 6 ?
O3 Cd1 N1 83.2(2) . 6 ?
O1 Cd1 N2 87.3(2) . 8_456 ?
O2 Cd1 N2 172.4(3) 2_756 8_456 ?
O5 Cd1 N2 86.6(2) . 8_456 ?
O3 Cd1 N2 94.0(2) . 8_456 ?
N1 Cd1 N2 98.3(3) 6 8_456 ?
Cd1 O5 Cd1 106.8(4) . 2_756 ?
C15 O3 Cd1 120.4(6) . . ?
C1 O1 Cd1 119.3(5) . . ?
C2 C3 C4 119.7(8) . . ?
O2 C1 O1 126.7(8) . . ?
O2 C1 C2 116.5(7) . . ?
O1 C1 C2 116.8(7) . . ?
C3 C2 C7 118.9(8) . . ?
C3 C2 C1 121.7(7) . . ?
C7 C2 C1 119.4(7) . . ?
C6 C7 C2 121.4(8) . . ?
C7 C6 C5 121.1(8) . . ?
C6 C5 C4 118.1(8) . . ?
C6 C5 C8 119.0(8) . . ?
C4 C5 C8 122.9(8) . . ?
O3 C15 O4 125.2(9) . . ?
O3 C15 C16 118.3(9) . . ?
O4 C15 C16 116.4(8) . . ?
C18 C17 C16 121.3(9) . . ?
C21 C16 C17 118.2(9) . . ?
C21 C16 C15 120.5(9) . . ?
C17 C16 C15 121.3(8) . . ?
C5 C4 C3 120.7(8) . . ?
C1 O2 Cd1 149.6(6) . 2_756 ?
C17 C18 C19 121.4(9) . . ?
C16 C21 C20 120.3(9) . . ?
C13 N1 C14 118.7(8) . . ?
C13 N1 Cd1 122.0(6) . 6_556 ?
C14 N1 Cd1 119.0(5) . 6_556 ?
C8 C9 C10 122.7(8) . . ?
N1 C14 C10 123.2(8) . . ?
C11 C10 C14 116.3(9) . . ?
C11 C10 C9 122.3(8) . . ?
C14 C10 C9 121.4(8) . . ?
C10 C11 C12 120.9(10) . . ?
C9 C8 C5 125.9(8) . . ?
N1 C13 C12 122.9(10) . . ?
C13 C12 C11 118.0(9) . . ?
C27 N2 C28 116.9(8) . . ?
C27 N2 Cd1 118.8(6) . 8 ?
C28 N2 Cd1 123.3(6) . 8 ?
N2 C28 C24 124.6(9) . . ?
C28 C24 C25 116.3(9) . . ?
C28 C24 C23 122.9(9) . . ?
C25 C24 C23 120.8(8) . . ?
C25 C26 C27 119.4(10) . . ?
C26 C25 C24 119.3(9) . . ?
C23 C22 C19 125.1(9) . . ?
N2 C27 C26 123.4(9) . . ?
C22 C23 C24 123.2(9) . . ?
C20 C19 C18 116.6(8) . . ?
C20 C19 C22 118.9(8) . . ?
C18 C19 C22 124.5(9) . . ?
C19 C20 C21 122.0(9) . . ?
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 O1 2.280(6) . ?
Cd1 O2 2.313(6) 2_756 ?
Cd1 O5 2.318(6) . ?
Cd1 O3 2.322(6) . ?
Cd1 N1 2.331(7) 6 ?
Cd1 N2 2.353(7) 8_456 ?
O5 Cd1 2.318(6) 2_756 ?
O3 C15 1.256(11) . ?
O1 C1 1.268(10) . ?
C3 C2 1.381(12) . ?
C3 C4 1.413(12) . ?
C1 O2 1.242(9) . ?
C1 C2 1.513(11) . ?
C2 C7 1.400(12) . ?
C7 C6 1.369(12) . ?
C6 C5 1.386(11) . ?
C5 C4 1.408(12) . ?
C5 C8 1.467(11) . ?
O4 C15 1.271(12) . ?
C15 C16 1.503(13) . ?
C17 C18 1.367(13) . ?
C17 C16 1.390(14) . ?
C16 C21 1.377(12) . ?
O2 Cd1 2.313(6) 2_756 ?
C18 C19 1.402(12) . ?
C21 C20 1.393(13) . ?
N1 C13 1.314(10) . ?
N1 C14 1.329(11) . ?
N1 Cd1 2.331(7) 6_556 ?
C9 C8 1.331(11) . ?
C9 C10 1.497(12) . ?
C14 C10 1.394(12) . ?
C10 C11 1.368(12) . ?
C11 C12 1.381(14) . ?
C13 C12 1.367(15) . ?
N2 C27 1.312(11) . ?
N2 C28 1.351(11) . ?
N2 Cd1 2.353(7) 8 ?
C28 C24 1.371(12) . ?
C24 C25 1.405(13) . ?
C24 C23 1.462(13) . ?
C26 C25 1.368(12) . ?
C26 C27 1.370(13) . ?
C22 C23 1.344(14) . ?
C22 C19 1.479(12) . ?
C19 C20 1.383(14) . ?
