#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:23:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179576 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/41/4504199.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_4504199
loop_
_publ_author_name
'Montney, Matthew R.'
'Mallika Krishnan, Subhashree'
'Patel, Niral M.'
'Supkowski, Ronald M.'
'LaDuca, Robert L.'
_publ_section_title
;
 Divalent Metal Succinate/4,4‘-Dipyridylamine Extended
 Solids:  From Helical Chains to Diverse Three-Dimensional Networks
 Featuring Double, Quadruple, or Self-Interpenetration
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1145
_journal_paper_doi               10.1021/cg070008l
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C14 H15 Cd N3 O5'
_chemical_formula_weight         417.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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            8
_cell_length_a                   12.500(3)
_cell_length_b                   16.550(4)
_cell_length_c                   14.409(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2980.9(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17677
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1940
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0289
_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)+(0.0273P)²+19.5019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                1527
_reflns_number_total             1940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070008lsi20070103_041402.cif
_cod_data_source_block           cdsucdpa
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2980.8(14)
_cod_original_sg_symbol_H-M      Cmca
_cod_database_code               4504199
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-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 0.5000 0.428342(19) 0.10495(2) 0.01197(10) Uani 1 2 d S
O1 O 0.5000 0.8323(2) 0.2682(3) 0.0337(10) Uani 1 2 d S
O1W O 0.7500 0.7764(5) 0.2500 0.104(2) Uani 1 2 d SD
H1W H 0.688(4) 0.806(4) 0.240(7) 0.125 Uiso 1 1 d D
O2 O 0.5000 0.7811(2) 0.4095(2) 0.0190(7) Uani 1 2 d S
O3 O 0.5000 0.5340(2) 0.2124(2) 0.0277(9) Uani 1 2 d S
O4 O 0.5000 0.5732(2) 0.0669(2) 0.0187(7) Uani 1 2 d S
N1 N 0.3187(2) 0.42105(17) 0.0799(2) 0.0168(6) Uani 1 1 d .
N2 N 0.0000 0.3596(2) 0.0252(3) 0.0178(8) Uani 1 2 d SD
H2N H 0.0000 0.315(2) -0.008(3) 0.021 Uiso 1 2 d SD
C1 C 0.2398(3) 0.4605(2) 0.1232(2) 0.0197(7) Uani 1 1 d .
H1 H 0.2595 0.5020 0.1654 0.024 Uiso 1 1 calc R
C2 C 0.1318(3) 0.4455(2) 0.1113(2) 0.0197(7) Uani 1 1 d .
H2 H 0.0796 0.4751 0.1450 0.024 Uiso 1 1 calc R
C3 C 0.1018(3) 0.3853(2) 0.0478(2) 0.0158(7) Uani 1 1 d .
C4 C 0.1844(3) 0.3453(2) 0.0005(2) 0.0186(7) Uani 1 1 d .
H4 H 0.1677 0.3047 -0.0438 0.022 Uiso 1 1 calc R
C5 C 0.2888(3) 0.3646(2) 0.0182(3) 0.0187(7) Uani 1 1 d .
H5 H 0.3431 0.3365 -0.0150 0.022 Uiso 1 1 calc R
C6 C 0.5000 0.7729(3) 0.3224(3) 0.0186(10) Uani 1 2 d S
C7 C 0.5000 0.6868(3) 0.2858(4) 0.0309(13) Uani 1 2 d SD
H7 H 0.570(2) 0.670(3) 0.304(3) 0.037 Uiso 1 1 d D
C8 C 0.5000 0.6768(3) 0.1828(4) 0.0290(13) Uani 1 2 d SD
H8 H 0.438(2) 0.702(2) 0.158(3) 0.035 Uiso 1 1 d D
C9 C 0.5000 0.5892(3) 0.1520(3) 0.0156(9) Uani 1 2 d S
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
N1 Cd1 N1 160.92(14) . 12_655
N1 Cd1 O3 98.25(7) . .
N1 Cd1 O3 98.25(7) 12_655 .
N1 Cd1 O1 94.83(7) . 10_556
N1 Cd1 O1 94.83(7) 12_655 10_556
O3 Cd1 O1 89.50(13) . 10_556
N1 Cd1 O2 86.23(7) . 10_556
N1 Cd1 O2 86.23(7) 12_655 10_556
O3 Cd1 O2 143.35(11) . 10_556
O1 Cd1 O2 53.86(11) 10_556 10_556
N1 Cd1 O4 90.92(7) . .
N1 Cd1 O4 90.92(7) 12_655 .
O3 Cd1 O4 54.41(11) . .
O1 Cd1 O4 143.90(12) 10_556 .
O2 Cd1 O4 162.24(11) 10_556 .
N1 Cd1 O4 80.92(7) . 9_665
N1 Cd1 O4 80.92(7) 12_655 9_665
O3 Cd1 O4 132.12(12) . 9_665
O1 Cd1 O4 138.39(12) 10_556 9_665
O2 Cd1 O4 84.53(11) 10_556 9_665
O4 Cd1 O4 77.71(12) . 9_665
N1 Cd1 C9 95.14(7) . .
N1 Cd1 C9 95.14(7) 12_655 .
O3 Cd1 C9 27.24(13) . .
O1 Cd1 C9 116.74(13) 10_556 .
O2 Cd1 C9 170.60(12) 10_556 .
O4 Cd1 C9 27.16(13) . .
O4 Cd1 C9 104.87(13) 9_665 .
C6 O1 Cd1 92.6(3) . 10_566
C6 O2 Cd1 91.4(3) . 10_566
C9 O3 Cd1 94.8(3) . .
C9 O4 Cd1 89.3(3) . .
C9 O4 Cd1 168.4(3) . 9_665
Cd1 O4 Cd1 102.29(12) . 9_665
C1 N1 C5 116.4(3) . .
C1 N1 Cd1 128.9(2) . .
C5 N1 Cd1 114.5(2) . .
C3 N2 C3 134.3(4) . 12
N1 C1 C2 125.0(3) . .
C1 C2 C3 118.0(3) . .
N2 C3 C2 128.3(3) . .
N2 C3 C4 114.7(3) . .
C2 C3 C4 117.0(3) . .
C5 C4 C3 120.1(3) . .
N1 C5 C4 123.4(3) . .
O1 C6 O2 122.2(4) . .
O1 C6 C7 121.3(5) . .
O2 C6 C7 116.5(4) . .
C8 C7 C6 116.6(5) . .
C7 C8 C9 113.4(5) . .
O4 C9 O3 121.5(4) . .
O4 C9 C8 119.2(4) . .
O3 C9 C8 119.3(4) . .
O4 C9 Cd1 63.6(2) . .
O3 C9 Cd1 57.9(2) . .
C8 C9 Cd1 177.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.299(3) .
Cd1 N1 2.299(3) 12_655
Cd1 O3 2.336(3) .
Cd1 O1 2.423(4) 10_556
Cd1 O2 2.445(4) 10_556
Cd1 O4 2.460(3) .
Cd1 O4 2.476(3) 9_665
Cd1 C9 2.747(5) .
O1 C6 1.255(6) .
O1 Cd1 2.423(4) 10_566
O2 C6 1.263(6) .
O2 Cd1 2.445(4) 10_566
O3 C9 1.262(6) .
O4 C9 1.254(6) .
O4 Cd1 2.476(3) 9_665
N1 C1 1.337(4) .
N1 C5 1.343(4) .
N2 C3 1.381(4) .
N2 C3 1.381(4) 12
C1 C2 1.383(5) .
C2 C3 1.403(5) .
C3 C4 1.403(5) .
C4 C5 1.368(5) .
C6 C7 1.519(7) .
C7 C8 1.493(8) .
C8 C9 1.517(7) .
