#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:40:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180349 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201896.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_7201896
loop_
_publ_author_name
'Brown, Kyalamboka A.'
'Martin, David P.'
'Supkowski, Ronald M.'
'LaDuca, Robert L.'
_publ_section_title
;
 Two- and three-dimensional divalent metal coordination polymers
 constructed from 2,2-dimethylsuccinate and dipyridylamine ligands
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              846
_journal_paper_doi               10.1039/b718790d
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C16 H17 Cd N3 O4'
_chemical_formula_weight         427.73
_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
_audit_update_record
;
2008-01-30 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.076(10)
_cell_length_b                   16.577(9)
_cell_length_c                   11.809(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3343(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18038
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.34(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3883
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0409P)²+14.7920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                2965
_reflns_number_total             3883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718790d.txt
_cod_data_source_block           ortho4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               7201896
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 0.36542(2) 0.922805(19) 0.96425(11) 0.03354(12) Uani 1 1 d . . .
O1 O 0.1189(3) 1.2593(2) 0.9707(15) 0.0569(15) Uani 1 1 d . . .
O2 O 0.2261(3) 1.3302(3) 0.9555(17) 0.112(3) Uani 1 1 d . . .
O3 O 0.3799(3) 1.0661(3) 0.9599(13) 0.0709(18) Uani 1 1 d . . .
O4 O 0.2685(3) 1.0156(3) 0.9183(7) 0.103(4) Uani 1 1 d . . .
N1 N 0.4226(6) 0.9093(5) 0.7910(9) 0.044(2) Uani 1 1 d . . .
N2 N 0.4976(3) 0.8587(3) 0.4607(10) 0.0431(12) Uani 1 1 d D . .
H2N H 0.541(2) 0.830(3) 0.476(8) 0.052 Uiso 1 1 d D . .
N3 N 0.4140(6) 0.9107(5) 0.1385(9) 0.039(2) Uani 1 1 d . . .
C1 C 0.4759(5) 0.8512(5) 0.7719(6) 0.0446(19) Uani 1 1 d . . .
H1 H 0.4965 0.8224 0.8325 0.053 Uiso 1 1 calc R . .
C2 C 0.5007(4) 0.8336(5) 0.6613(6) 0.0413(16) Uani 1 1 d . . .
H2 H 0.5375 0.7933 0.6482 0.050 Uiso 1 1 calc R . .
C3 C 0.4704(6) 0.8761(5) 0.5745(8) 0.035(2) Uani 1 1 d . . .
C4 C 0.4137(5) 0.9362(4) 0.5974(7) 0.0400(17) Uani 1 1 d . . .
H4 H 0.3904 0.9655 0.5393 0.048 Uiso 1 1 calc R . .
C5 C 0.3947(5) 0.9492(5) 0.7068(8) 0.049(2) Uani 1 1 d . . .
H5 H 0.3589 0.9900 0.7225 0.058 Uiso 1 1 calc R . .
C6 C 0.3657(5) 0.9120(6) 0.2295(7) 0.052(2) Uani 1 1 d . . .
H6 H 0.3133 0.9248 0.2170 0.063 Uiso 1 1 calc R . .
C7 C 0.3882(5) 0.8958(6) 0.3391(7) 0.053(2) Uani 1 1 d . . .
H7 H 0.3515 0.8961 0.3973 0.063 Uiso 1 1 calc R . .
C8 C 0.4676(7) 0.8787(6) 0.3622(8) 0.038(3) Uani 1 1 d . . .
C9 C 0.5178(4) 0.8803(5) 0.2684(6) 0.0461(18) Uani 1 1 d . . .
H9 H 0.5711 0.8712 0.2778 0.055 Uiso 1 1 calc R . .
C10 C 0.4886(5) 0.8951(5) 0.1647(6) 0.0441(18) Uani 1 1 d . . .
H10 H 0.5240 0.8943 0.1049 0.053 Uiso 1 1 calc R . .
C11 C 0.1909(5) 1.2651(4) 0.9931(6) 0.0595(11) Uani 1 1 d . . .
C12 C 0.2436(5) 1.1894(5) 1.0231(7) 0.0595(11) Uani 1 1 d D . .
C13 C 0.2732(6) 1.1579(5) 0.9170(7) 0.0595(11) Uani 1 1 d . . .
H13A H 0.3134 1.1911 0.8825 0.071 Uiso 1 1 calc R . .
H13B H 0.2327 1.1440 0.8628 0.071 Uiso 1 1 calc R . .
C14 C 0.3104(5) 1.0738(4) 0.9943(6) 0.0595(11) Uani 1 1 d . . .
C15 C 0.2038(8) 1.1346(7) 1.1073(12) 0.130(6) Uani 1 1 d D . .
H15A H 0.1954 1.1633 1.1768 0.195 Uiso 1 1 calc R . .
H15B H 0.2364 1.0885 1.1214 0.195 Uiso 1 1 calc R . .
H15C H 0.1544 1.1172 1.0772 0.195 Uiso 1 1 calc R . .
C16 C 0.3248(8) 1.2164(6) 1.0786(17) 0.171(9) Uani 1 1 d D . .
H16A H 0.3157 1.2349 1.1545 0.256 Uiso 1 1 calc R . .
H16B H 0.3473 1.2592 1.0346 0.256 Uiso 1 1 calc R . .
H16C H 0.3600 1.1713 1.0800 0.256 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
_geom_angle_publ_flag
O2 Cd1 N3 104.2(5) 4_545 1_556 ?
O2 Cd1 N1 101.2(6) 4_545 . ?
N3 Cd1 N1 131.4(2) 1_556 . ?
O2 Cd1 O4 86.8(2) 4_545 . ?
N3 Cd1 O4 122.7(3) 1_556 . ?
N1 Cd1 O4 99.2(3) . . ?
O2 Cd1 O3 140.3(2) 4_545 . ?
N3 Cd1 O3 94.1(4) 1_556 . ?
N1 Cd1 O3 92.0(4) . . ?
O4 Cd1 O3 53.9(2) . . ?
O2 Cd1 O1 51.30(16) 4_545 4_545 ?
N3 Cd1 O1 81.2(4) 1_556 4_545 ?
N1 Cd1 O1 83.4(4) . 4_545 ?
O4 Cd1 O1 137.3(2) . 4_545 ?
O3 Cd1 O1 168.42(18) . 4_545 ?
C11 O2 Cd1 103.4(5) . 4 ?
C14 O3 Cd1 89.8(4) . . ?
C14 O4 Cd1 86.9(4) . . ?
C5 N1 C1 119.3(10) . . ?
C5 N1 Cd1 119.0(7) . . ?
C1 N1 Cd1 120.8(6) . . ?
C8 N2 C3 130.2(5) . . ?
C10 N3 C6 113.6(9) . . ?
C10 N3 Cd1 125.9(7) . 1_554 ?
C6 N3 Cd1 120.2(7) . 1_554 ?
N1 C1 C2 120.6(8) . . ?
C3 C2 C1 118.9(7) . . ?
C2 C3 C4 119.0(8) . . ?
C2 C3 N2 118.6(8) . . ?
C4 C3 N2 122.4(8) . . ?
C5 C4 C3 117.4(8) . . ?
N1 C5 C4 124.7(8) . . ?
N3 C6 C7 124.8(9) . . ?
C6 C7 C8 119.3(8) . . ?
N2 C8 C9 117.9(9) . . ?
N2 C8 C7 126.6(9) . . ?
C9 C8 C7 115.5(9) . . ?
C10 C9 C8 119.8(8) . . ?
N3 C10 C9 126.8(8) . . ?
O1 C11 O2 116.0(8) . . ?
O1 C11 C12 122.7(7) . . ?
O2 C11 C12 117.8(7) . . ?
C13 C12 C15 120.7(8) . . ?
C13 C12 C11 106.9(6) . . ?
C15 C12 C11 111.6(7) . . ?
C13 C12 C16 98.8(10) . . ?
C15 C12 C16 106.8(11) . . ?
C11 C12 C16 111.3(7) . . ?
C12 C13 C14 87.9(5) . . ?
O3 C14 O4 101.1(8) . . ?
O3 C14 C13 104.5(7) . . ?
O4 C14 C13 91.5(6) . . ?
O3 C14 Cd1 62.3(3) . . ?
O4 C14 Cd1 59.4(3) . . ?
C13 C14 Cd1 141.5(5) . . ?
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 O2 2.194(5) 4_545 ?
Cd1 N3 2.228(10) 1_556 ?
Cd1 N1 2.278(11) . ?
Cd1 O4 2.325(6) . ?
Cd1 O3 2.389(5) . ?
Cd1 O1 2.724(4) 4_545 ?
O1 C11 1.260(10) . ?
O2 C11 1.313(10) . ?
O3 C14 1.261(10) . ?
O4 C14 1.500(10) . ?
N1 C5 1.286(13) . ?
N1 C1 1.345(11) . ?
N2 C8 1.313(14) . ?
N2 C3 1.450(13) . ?
N3 C10 1.336(12) . ?
N3 C6 1.355(13) . ?
C1 C2 1.404(10) . ?
C2 C3 1.348(12) . ?
C3 C4 1.415(11) . ?
C4 C5 1.350(11) . ?
C6 C7 1.377(12) . ?
C7 C8 1.412(15) . ?
C8 C9 1.401(12) . ?
C9 C10 1.344(10) . ?
C11 C12 1.585(11) . ?
C12 C13 1.448(10) . ?
C12 C15 1.508(11) . ?
C12 C16 1.598(11) . ?
C13 C14 1.782(11) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2N O1 0.90(2) 1.99(3) 2.853(7) 159(7) 7_564 .
