#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:34:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179586 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/51/4505165.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_4505165
loop_
_publ_author_name
'Li, Xiaoju'
'Cao, Rong'
'Bi, Wenhua'
'Wang, Yanqin'
'Wang, Yuling'
'Li, Xing'
'Guo, Zhengang'
_publ_section_title
;
 A New Family of Cadmium(II) Coordination Polymers from Coligands: 
 Effect of the Coexistent Groups (R = H, −NO2, −OH) on
 Crystal Structures and Properties
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1651
_journal_paper_doi               10.1021/cg050126d
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C13 H13 Cd N2 O5'
_chemical_formula_weight         389.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.035(10)
_cell_angle_beta                 67.654(12)
_cell_angle_gamma                79.818(14)
_cell_formula_units_Z            2
_cell_length_a                   8.542
_cell_length_b                   9.24300(10)
_cell_length_c                   10.1091(2)
_cell_measurement_temperature    173(2)
_cell_volume                     692.83(7)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5365
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.599
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.840
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                2805
_reflns_number_total             3124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050126dsi20050405_094407.cif
_cod_data_source_block           '[Cd(bimb)0.5(bdc)(H2O)]n'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        692.835(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505165
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Cd Cd 0.17644(3) 0.08426(3) 0.04828(3) 0.03169(13) Uani 1 1 d .
O1 O 0.2739(4) -0.1234(4) 0.2183(3) 0.0385(6) Uani 1 1 d .
O4 O 0.3287(4) -0.0481(4) 0.8793(3) 0.0437(7) Uani 1 1 d .
O2 O 0.1735(4) 0.0864(4) 0.2873(3) 0.0424(7) Uani 1 1 d .
O3 O 0.0901(4) 0.0165(3) 0.8340(3) 0.0386(6) Uani 1 1 d .
OW O 0.4346(4) 0.2075(4) -0.0193(4) 0.0432(7) Uani 1 1 d .
HWA H 0.5138 0.1713 -0.0815 0.065 Uiso 1 1 calc R
N2 N -0.0363(4) 0.4830(4) -0.2238(4) 0.0367(7) Uani 1 1 d .
N1 N 0.0929(4) 0.3113(4) -0.0823(4) 0.0370(7) Uani 1 1 d .
C10 C 0.1696(6) 0.4483(5) -0.1358(5) 0.0424(9) Uani 1 1 d .
H10A H 0.2636 0.4659 -0.1159 0.051 Uiso 1 1 calc R
C4 C 0.2487(4) -0.0508(4) 0.5564(4) 0.0267(7) Uani 1 1 d .
H4A H 0.1634 0.0305 0.5576 0.032 Uiso 1 1 calc R
C1 C 0.2468(5) -0.0443(4) 0.3068(4) 0.0320(8) Uani 1 1 d .
C13 C -0.0384(6) 0.5740(5) -0.4816(5) 0.0460(10) Uani 1 1 d .
H13A H -0.1112 0.6267 -0.5423 0.055 Uiso 1 1 calc R
H13B H 0.0541 0.6424 -0.5113 0.055 Uiso 1 1 calc R
C5 C 0.3107(5) -0.1068(4) 0.6738(4) 0.0294(7) Uani 1 1 d .
C11 C 0.0881(6) 0.5548(5) -0.2224(5) 0.0457(10) Uani 1 1 d .
H11A H 0.1137 0.6599 -0.2726 0.055 Uiso 1 1 calc R
C2 C 0.2378(5) -0.0417(4) 0.8045(4) 0.0299(7) Uani 1 1 d .
C9 C -0.0311(5) 0.3366(4) -0.1383(5) 0.0385(9) Uani 1 1 d .
H9A H -0.1055 0.2612 -0.1200 0.046 Uiso 1 1 calc R
C12 C -0.1436(6) 0.5517(5) -0.3165(5) 0.0445(10) Uani 1 1 d .
H12A H -0.1944 0.6525 -0.3020 0.053 Uiso 1 1 calc R
H12B H -0.2367 0.4836 -0.2853 0.053 Uiso 1 1 calc R
C6 C 0.4355(5) -0.2256(5) 0.6710(5) 0.0363(8) Uani 1 1 d .
H6A H 0.4815 -0.2621 0.7493 0.044 Uiso 1 1 calc R
C3 C 0.3090(5) -0.1113(4) 0.4372(4) 0.0299(7) Uani 1 1 d .
C7 C 0.4934(5) -0.2910(5) 0.5565(5) 0.0395(9) Uani 1 1 d .
H7A H 0.5768 -0.3739 0.5574 0.047 Uiso 1 1 calc R
C8 C 0.4302(5) -0.2363(5) 0.4392(5) 0.0375(8) Uani 1 1 d .
H8A H 0.4684 -0.2829 0.3610 0.045 Uiso 1 1 calc R
HWB H 0.474(6) 0.179(5) 0.031(6) 0.033(14) 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'
Cd Cd -0.8075 1.2024 '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'
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 Cd O4 106.66(12) . 1_554
N1 Cd O3 95.95(12) . 2_556
O4 Cd O3 105.90(11) 1_554 2_556
N1 Cd O1 166.81(12) . .
O4 Cd O1 83.84(10) 1_554 .
O3 Cd O1 88.58(10) 2_556 .
N1 Cd O2 112.59(12) . .
O4 Cd O2 135.91(10) 1_554 .
O3 Cd O2 89.51(11) 2_556 .
O1 Cd O2 54.92(10) . .
N1 Cd OW 85.00(12) . .
O4 Cd OW 87.14(11) 1_554 .
O3 Cd OW 165.95(11) 2_556 .
O1 Cd OW 87.64(11) . .
O2 Cd OW 77.27(12) . .
N1 Cd C1 139.38(12) . .
O4 Cd C1 109.87(11) 1_554 .
O3 Cd C1 90.69(11) 2_556 .
O1 Cd C1 27.80(10) . .
O2 Cd C1 27.23(11) . .
OW Cd C1 79.74(12) . .
C1 O1 Cd 92.0(2) . .
C2 O4 Cd 106.1(2) . 1_556
C1 O2 Cd 90.4(2) . .
C2 O3 Cd 134.0(3) . 2_556
C9 N2 C11 107.7(3) . .
C9 N2 C12 126.9(4) . .
C11 N2 C12 125.1(3) . .
C9 N1 C10 106.3(3) . .
C9 N1 Cd 126.1(3) . .
C10 N1 Cd 127.2(3) . .
C11 C10 N1 108.3(4) . .
C3 C4 C5 121.2(3) . .
O2 C1 O1 122.2(3) . .
O2 C1 C3 119.6(3) . .
O1 C1 C3 118.1(3) . .
O2 C1 Cd 62.3(2) . .
O1 C1 Cd 60.25(19) . .
C3 C1 Cd 172.7(3) . .
C13 C13 C12 114.2(5) 2_564 .
C4 C5 C6 119.0(3) . .
C4 C5 C2 119.7(3) . .
C6 C5 C2 121.2(3) . .
N2 C11 C10 107.2(4) . .
O3 C2 O4 122.5(3) . .
O3 C2 C5 118.9(3) . .
O4 C2 C5 118.6(3) . .
N1 C9 N2 110.5(4) . .
N2 C12 C13 110.2(4) . .
C7 C6 C5 120.9(3) . .
C4 C3 C8 119.1(3) . .
C4 C3 C1 120.6(3) . .
C8 C3 C1 120.3(3) . .
C6 C7 C8 120.2(4) . .
C7 C8 C3 119.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd N1 2.225(3) .
Cd O4 2.299(3) 1_554
Cd O3 2.324(3) 2_556
Cd O1 2.367(3) .
Cd O2 2.413(3) .
Cd OW 2.416(3) .
Cd C1 2.725(4) .
O1 C1 1.272(5) .
O4 C2 1.256(4) .
O4 Cd 2.299(3) 1_556
O2 C1 1.247(5) .
O3 C2 1.247(5) .
O3 Cd 2.324(3) 2_556
N2 C9 1.338(5) .
N2 C11 1.355(6) .
N2 C12 1.471(5) .
N1 C9 1.332(5) .
N1 C10 1.372(5) .
C10 C11 1.361(6) .
C4 C3 1.383(5) .
C4 C5 1.385(5) .
C1 C3 1.504(5) .
C13 C13 1.511(9) 2_564
C13 C12 1.525(7) .
C5 C6 1.388(5) .
C5 C2 1.509(5) .
C6 C7 1.374(6) .
C3 C8 1.409(5) .
C7 C8 1.390(5) .
