#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:34:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179586 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/51/4505166.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_4505166
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            'C26 H24 Cd2 N6 O14'
_chemical_formula_weight         434.66
_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                91.273(2)
_cell_angle_beta                 103.991(3)
_cell_angle_gamma                113.770(3)
_cell_formula_units_Z            1
_cell_length_a                   8.411(3)
_cell_length_b                   10.050(3)
_cell_length_c                   10.664(3)
_cell_measurement_temperature    173(2)
_cell_volume                     793.2(4)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6086
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.418
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.676
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.676
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0320
_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          0.0865
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                3200
_reflns_number_total             3554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050126dsi20050405_094407.cif
_cod_data_source_block           '[Cd(bimb)0.5(O2N-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_sg_symbol_H-M      P-1
_cod_database_code               4505166
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 0.73672(2) 0.08168(2) 0.444468(17) 0.01452(9) Uani 1 1 d .
OW O 0.9093(3) 0.0130(3) 0.3300(2) 0.0192(4) Uani 1 1 d .
O5 O 0.3780(4) 0.6307(4) 0.1068(4) 0.0716(12) Uani 1 1 d .
O2 O 0.5667(3) 0.1658(2) 0.5487(2) 0.0170(4) Uani 1 1 d .
O1 O 0.2816(3) 0.1205(2) 0.4551(2) 0.0203(4) Uani 1 1 d .
O4 O 0.9988(3) 0.7874(2) 0.3895(2) 0.0193(4) Uani 1 1 d .
O3 O 1.0289(3) 0.6789(2) 0.5663(2) 0.0233(5) Uani 1 1 d .
O6 O 0.1653(4) 0.4289(4) 0.1256(4) 0.0787(14) Uani 1 1 d .
N2 N 0.3218(3) -0.0081(3) 0.0782(2) 0.0217(5) Uani 1 1 d .
N3 N 0.3220(4) 0.5184(4) 0.1564(3) 0.0456(9) Uani 1 1 d .
N1 N 0.5530(3) 0.0759(3) 0.2535(2) 0.0188(5) Uani 1 1 d .
C12 C 0.1469(4) -0.1067(4) -0.0110(3) 0.0280(7) Uani 1 1 d .
H12A H 0.1240 -0.2096 0.0009 0.034 Uiso 1 1 calc R
H12B H 0.1513 -0.0944 -0.1021 0.034 Uiso 1 1 calc R
C13 C -0.0080(4) -0.0759(4) 0.0127(3) 0.0283(7) Uani 1 1 d .
H13A H -0.1237 -0.1497 -0.0445 0.034 Uiso 1 1 calc R
H13B H -0.0110 -0.0871 0.1043 0.034 Uiso 1 1 calc R
C1 C 0.4484(4) 0.1996(3) 0.4775(3) 0.0160(5) Uani 1 1 d .
C8 C 0.3867(4) 0.3635(3) 0.3172(3) 0.0222(6) Uani 1 1 d .
H8A H 0.2636 0.2951 0.2883 0.027 Uiso 1 1 calc R
C3 C 0.5084(4) 0.3391(3) 0.4176(3) 0.0163(5) Uani 1 1 d .
C4 C 0.6873(4) 0.4433(3) 0.4614(3) 0.0160(5) Uani 1 1 d .
H4A H 0.7688 0.4274 0.5317 0.019 Uiso 1 1 calc R
C7 C 0.4508(4) 0.4905(4) 0.2609(3) 0.0252(7) Uani 1 1 d .
C2 C 0.9383(4) 0.6849(3) 0.4567(3) 0.0177(6) Uani 1 1 d .
C10 C 0.5831(4) 0.1765(4) 0.1674(3) 0.0223(6) Uani 1 1 d .
H10A H 0.6865 0.2672 0.1815 0.027 Uiso 1 1 calc R
C9 C 0.3935(4) -0.0339(4) 0.1973(3) 0.0193(6) Uani 1 1 d .
H9A H 0.3378 -0.1188 0.2357 0.023 Uiso 1 1 calc R
C6 C 0.6291(4) 0.5944(3) 0.2998(3) 0.0227(6) Uani 1 1 d .
H6A H 0.6692 0.6792 0.2575 0.027 Uiso 1 1 calc R
C5 C 0.7474(4) 0.5698(3) 0.4032(3) 0.0173(5) Uani 1 1 d .
C11 C 0.4401(4) 0.1251(4) 0.0578(3) 0.0258(7) Uani 1 1 d .
H11A H 0.4258 0.1725 -0.0175 0.031 Uiso 1 1 calc R
HWB H 1.006(6) 0.070(5) 0.361(4) 0.021(10) Uiso 1 1 d .
HWA H 0.920(9) -0.104(8) 0.327(7) 0.10(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'
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 O1 124.28(9) . 2_656
N1 Cd O4 148.65(9) . 2_766
O1 Cd O4 86.53(8) 2_656 2_766
N1 Cd O2 88.48(8) . .
O1 Cd O2 100.39(7) 2_656 .
O4 Cd O2 91.56(8) 2_766 .
N1 Cd OW 88.76(8) . .
O1 Cd OW 84.14(8) 2_656 .
O4 Cd OW 88.91(8) 2_766 .
O2 Cd OW 175.46(7) . .
N1 Cd O3 93.91(9) . 2_766
O1 Cd O3 137.59(8) 2_656 2_766
O4 Cd O3 55.05(7) 2_766 2_766
O2 Cd O3 98.11(8) . 2_766
OW Cd O3 78.48(8) . 2_766
N1 Cd C2 121.19(9) . 2_766
O1 Cd C2 112.19(8) 2_656 2_766
O4 Cd C2 27.83(8) 2_766 2_766
O2 Cd C2 96.93(8) . 2_766
OW Cd C2 81.44(9) . 2_766
O3 Cd C2 27.30(8) 2_766 2_766
C1 O2 Cd 117.90(18) . .
C1 O1 Cd 104.90(17) . 2_656
C2 O4 Cd 93.32(17) . 2_766
C2 O3 Cd 88.73(18) . 2_766
C9 N2 C11 107.6(3) . .
C9 N2 C12 125.1(3) . .
C11 N2 C12 127.3(3) . .
O6 N3 O5 123.8(3) . .
O6 N3 C7 117.9(3) . .
O5 N3 C7 118.3(3) . .
C9 N1 C10 106.4(2) . .
C9 N1 Cd 125.3(2) . .
C10 N1 Cd 128.2(2) . .
N2 C12 C13 111.8(3) . .
C13 C13 C12 113.2(4) 2 .
O1 C1 O2 122.4(3) . .
O1 C1 C3 118.7(2) . .
O2 C1 C3 119.0(2) . .
C7 C8 C3 117.9(3) . .
C8 C3 C4 120.1(3) . .
C8 C3 C1 120.1(3) . .
C4 C3 C1 119.8(2) . .
C5 C4 C3 120.7(3) . .
C8 C7 C6 123.4(3) . .
C8 C7 N3 118.2(3) . .
C6 C7 N3 118.4(3) . .
O3 C2 O4 122.6(3) . .
O3 C2 C5 119.1(3) . .
O4 C2 C5 118.3(3) . .
O3 C2 Cd 63.97(16) . 2_766
O4 C2 Cd 58.85(14) . 2_766
C5 C2 Cd 172.44(19) . 2_766
C11 C10 N1 109.0(3) . .
N1 C9 N2 110.6(3) . .
C7 C6 C5 117.6(3) . .
C4 C5 C6 120.3(3) . .
C4 C5 C2 119.8(3) . .
C6 C5 C2 119.8(3) . .
C10 C11 N2 106.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd N1 2.222(2) .
Cd O1 2.285(2) 2_656
Cd O4 2.334(2) 2_766
Cd O2 2.387(2) .
Cd OW 2.388(2) .
Cd O3 2.447(2) 2_766
Cd C2 2.723(3) 2_766
O5 N3 1.222(4) .
O2 C1 1.265(4) .
O1 C1 1.260(4) .
O1 Cd 2.285(2) 2_656
O4 C2 1.273(4) .
O4 Cd 2.334(2) 2_766
O3 C2 1.249(4) .
O3 Cd 2.447(2) 2_766
O6 N3 1.215(4) .
N2 C9 1.347(4) .
N2 C11 1.369(5) .
N2 C12 1.469(4) .
N3 C7 1.473(4) .
N1 C9 1.328(4) .
N1 C10 1.369(4) .
C12 C13 1.529(4) .
C13 C13 1.513(7) 2
C1 C3 1.501(4) .
C8 C7 1.385(4) .
C8 C3 1.392(4) .
C3 C4 1.395(4) .
C4 C5 1.388(4) .
C7 C6 1.389(4) .
C2 C5 1.508(4) .
C2 Cd 2.723(3) 2_766
C10 C11 1.369(5) .
C6 C5 1.395(4) .
