#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/26/8102626.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_8102626
loop_
_publ_author_name
'Armaghan Miraliaee'
'Ehsan Mohammadi'
'Ali Reza Rezvani'
'Hamid Reza Khavasi'
_publ_section_title
;
 Crystal structure of
 catena-[(m2-aqua)(m2-pyridine-2,6-dicarboxylato)(nitrato)cadmium(II)],
 Cd(H2O)(C7H4O4N)(NO3)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              303
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C7 H6 Cd1 N2 O8'
_chemical_formula_sum            'C7 H6 Cd N2 O8'
_chemical_formula_weight         358.55
_chemical_name_systematic
;
catena-(bis(mu2-Pyridine-2,6-dicarboxylato)-
(bis(mu2-aqua))-bis(nitrate)-di-cobalt(ii)) 
;
_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                88.137(12)
_cell_angle_beta                 80.151(12)
_cell_angle_gamma                88.521(12)
_cell_formula_units_Z            2
_cell_length_a                   6.1127(9)
_cell_length_b                   8.5007(13)
_cell_length_c                   10.0558(14)
_cell_measurement_reflns_used    1811
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      2.06
_cell_volume                     514.44(13)
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_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            5866
_diffrn_reflns_theta_full        29.21
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.163
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.838
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0375P)²+0.2192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                2590
_reflns_number_total             2749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2863.cff
_cod_data_source_block           kh331
_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.

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C7 H6 Cd1 N2 O8'
_cod_database_code               8102626
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2757(4) 0.5176(3) 0.7472(2) 0.0276(4) Uani 1 1 d . . .
C2 C 0.3940(4) 0.6192(3) 0.8321(2) 0.0254(4) Uani 1 1 d . . .
C3 C 0.3050(4) 0.6514(4) 0.9656(2) 0.0355(5) Uani 1 1 d . . .
H3 H 0.1695 0.6102 1.0060 0.043 Uiso 1 1 calc R . .
C4 C 0.4213(5) 0.7457(4) 1.0372(2) 0.0402(6) Uani 1 1 d . . .
H4 H 0.3662 0.7669 1.1270 0.048 Uiso 1 1 calc R . .
C5 C 0.6215(5) 0.8087(3) 0.9739(2) 0.0350(5) Uani 1 1 d . . .
H5 H 0.7026 0.8728 1.0198 0.042 Uiso 1 1 calc R . .
C6 C 0.6960(4) 0.7727(3) 0.8404(2) 0.0268(4) Uani 1 1 d . . .
C7 C 0.9006(4) 0.8398(4) 0.7582(3) 0.0363(5) Uani 1 1 d . . .
N1 N 0.5864(3) 0.6801(2) 0.77147(18) 0.0240(3) Uani 1 1 d . . .
N2 N 0.5711(4) 0.8819(3) 0.3721(2) 0.0332(4) Uani 1 1 d . . .
O1 O 0.3737(3) 0.4995(2) 0.62689(16) 0.0292(3) Uani 1 1 d . . .
O2 O 0.0973(3) 0.4613(3) 0.80049(19) 0.0442(5) Uani 1 1 d . . .
O3 O 0.9706(4) 0.7975(3) 0.6444(2) 0.0461(5) Uani 1 1 d . . .
O4 O 0.9941(5) 0.9452(4) 0.8201(3) 0.0645(9) Uani 1 1 d . . .
H4B H 1.110(14) 0.980(10) 0.767(8) 0.15(3) Uiso 1 1 d . . .
O5 O 0.8985(3) 0.3913(2) 0.59892(19) 0.0310(3) Uani 1 1 d . . .
H5B H 0.923(7) 0.404(5) 0.672(5) 0.049(11) Uiso 1 1 d . . .
H5C H 0.819(8) 0.323(6) 0.607(5) 0.060(13) Uiso 1 1 d . . .
O6 O 0.7691(4) 0.8552(3) 0.3868(3) 0.0571(6) Uani 1 1 d . . .
O7 O 0.4273(4) 0.8174(3) 0.4564(3) 0.0545(6) Uani 1 1 d . . .
O8 O 0.5323(7) 0.9687(4) 0.2803(3) 0.0775(10) Uani 1 1 d . . .
Cd1 Cd 0.72469(2) 0.632263(18) 0.547068(14) 0.02549(7) Uani 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'
Cl Cl 0.1484 0.1585 '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 C1 O1 126.8(2) . . ?
O2 C1 C2 117.8(2) . . ?
O1 C1 C2 115.4(2) . . ?
N1 C2 C3 121.4(2) . . ?
N1 C2 C1 116.62(19) . . ?
C3 C2 C1 121.9(2) . . ?
C4 C3 C2 118.9(2) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 117.8(2) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
N1 C6 C5 123.0(2) . . ?
N1 C6 C7 113.6(2) . . ?
C5 C6 C7 123.3(2) . . ?
O3 C7 O4 124.3(3) . . ?
O3 C7 C6 121.8(2) . . ?
O4 C7 C6 113.9(2) . . ?
C6 N1 C2 119.30(19) . . ?
C6 N1 Cd1 119.84(15) . . ?
C2 N1 Cd1 120.83(15) . . ?
O8 N2 O7 124.5(3) . . ?
O8 N2 O6 119.5(3) . . ?
O7 N2 O6 116.0(3) . . ?
C1 O1 Cd1 131.42(15) . 2_666 ?
C1 O1 Cd1 119.43(15) . . ?
Cd1 O1 Cd1 109.07(6) 2_666 . ?
C7 O3 Cd1 115.45(18) . . ?
C7 O4 H4B 110(5) . . ?
Cd1 O5 Cd1 109.58(7) . 2_766 ?
Cd1 O5 H5B 103(3) . . ?
Cd1 O5 H5B 105(3) 2_766 . ?
Cd1 O5 H5C 112(4) . . ?
Cd1 O5 H5C 120(4) 2_766 . ?
H5B O5 H5C 105(5) . . ?
N2 O6 Cd1 101.04(17) . . ?
N2 O7 Cd1 92.00(18) . . ?
O1 Cd1 N1 138.60(6) 2_666 . ?
O1 Cd1 O5 85.00(7) 2_666 . ?
N1 Cd1 O5 93.21(7) . . ?
O1 Cd1 O3 152.76(6) 2_666 . ?
N1 Cd1 O3 68.64(7) . . ?
O5 Cd1 O3 95.40(8) . . ?
O1 Cd1 O6 84.51(9) 2_666 . ?
N1 Cd1 O6 118.34(9) . . ?
O5 Cd1 O6 141.65(8) . . ?
O3 Cd1 O6 78.36(9) . . ?
O1 Cd1 O1 70.93(6) 2_666 . ?
N1 Cd1 O1 67.69(6) . . ?
O5 Cd1 O1 85.89(6) . . ?
O3 Cd1 O1 136.31(6) . . ?
O6 Cd1 O1 124.61(7) . . ?
O1 Cd1 O5 81.28(6) 2_666 2_766 ?
N1 Cd1 O5 136.74(6) . 2_766 ?
O5 Cd1 O5 70.42(7) . 2_766 ?
O3 Cd1 O5 73.31(7) . 2_766 ?
O6 Cd1 O5 71.57(7) . 2_766 ?
O1 Cd1 O5 144.93(6) . 2_766 ?
O1 Cd1 O7 75.20(8) 2_666 . ?
N1 Cd1 O7 93.76(7) . . ?
O5 Cd1 O7 156.80(7) . . ?
O3 Cd1 O7 107.75(9) . . ?
O6 Cd1 O7 49.14(7) . . ?
O1 Cd1 O7 76.39(7) . . ?
O5 Cd1 O7 117.22(7) 2_766 . ?
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
C1 O2 1.231(3) . ?
C1 O1 1.267(3) . ?
C1 C2 1.513(3) . ?
C2 N1 1.337(3) . ?
C2 C3 1.393(3) . ?
C3 C4 1.381(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9300 . ?
C6 N1 1.331(3) . ?
C6 C7 1.492(3) . ?
C7 O3 1.214(3) . ?
C7 O4 1.305(3) . ?
N1 Cd1 2.3154(19) . ?
N2 O8 1.215(3) . ?
N2 O7 1.238(3) . ?
N2 O6 1.258(3) . ?
O1 Cd1 2.2800(17) 2_666 ?
O1 Cd1 2.4491(17) . ?
O3 Cd1 2.427(2) . ?
O4 H4B 0.86(8) . ?
O5 Cd1 2.367(2) . ?
O5 Cd1 2.5180(19) 2_766 ?
O5 H5B 0.79(5) . ?
O5 H5C 0.76(5) . ?
O6 Cd1 2.438(3) . ?
O7 Cd1 2.634(3) . ?
Cd1 O1 2.2800(17) 2_666 ?
Cd1 O5 2.5180(19) 2_766 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 N1 -179.4(2) . . . . ?
O1 C1 C2 N1 0.8(3) . . . . ?
O2 C1 C2 C3 -1.1(4) . . . . ?
O1 C1 C2 C3 179.1(3) . . . . ?
N1 C2 C3 C4 -1.4(4) . . . . ?
C1 C2 C3 C4 -179.7(3) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 N1 -0.8(4) . . . . ?
C4 C5 C6 C7 176.3(3) . . . . ?
N1 C6 C7 O3 -8.1(4) . . . . ?
C5 C6 C7 O3 174.6(3) . . . . ?
N1 C6 C7 O4 172.2(3) . . . . ?
C5 C6 C7 O4 -5.1(5) . . . . ?
C5 C6 N1 C2 0.7(4) . . . . ?
C7 C6 N1 C2 -176.6(2) . . . . ?
C5 C6 N1 Cd1 178.9(2) . . . . ?
C7 C6 N1 Cd1 1.6(3) . . . . ?
C3 C2 N1 C6 0.4(4) . . . . ?
C1 C2 N1 C6 178.8(2) . . . . ?
C3 C2 N1 Cd1 -177.7(2) . . . . ?
C1 C2 N1 Cd1 0.6(3) . . . . ?
O2 C1 O1 Cd1 2.0(4) . . . 2_666 ?
C2 C1 O1 Cd1 -178.19(15) . . . 2_666 ?
O2 C1 O1 Cd1 178.5(2) . . . . ?
C2 C1 O1 Cd1 -1.7(3) . . . . ?
O4 C7 O3 Cd1 -170.4(3) . . . . ?
C6 C7 O3 Cd1 10.0(4) . . . . ?
O8 N2 O6 Cd1 -167.0(2) . . . . ?
O7 N2 O6 Cd1 14.1(3) . . . . ?
O8 N2 O7 Cd1 168.4(3) . . . . ?
O6 N2 O7 Cd1 -12.8(3) . . . . ?
C6 N1 Cd1 O1 -177.34(16) . . . 2_666 ?
C2 N1 Cd1 O1 0.8(2) . . . 2_666 ?
C6 N1 Cd1 O5 96.59(18) . . . . ?
C2 N1 Cd1 O5 -85.25(18) . . . . ?
C6 N1 Cd1 O3 2.04(18) . . . . ?
C2 N1 Cd1 O3 -179.8(2) . . . . ?
C6 N1 Cd1 O6 -60.74(19) . . . . ?
C2 N1 Cd1 O6 117.41(18) . . . . ?
C6 N1 Cd1 O1 -179.18(19) . . . . ?
C2 N1 Cd1 O1 -1.02(16) . . . . ?
C6 N1 Cd1 O5 32.1(2) . . . 2_766 ?
C2 N1 Cd1 O5 -149.77(16) . . . 2_766 ?
C6 N1 Cd1 O7 -105.55(18) . . . . ?
C2 N1 Cd1 O7 72.60(18) . . . . ?
Cd1 O5 Cd1 O1 82.51(8) 2_766 . . 2_666 ?
Cd1 O5 Cd1 N1 -138.96(8) 2_766 . . . ?
Cd1 O5 Cd1 O3 -70.13(8) 2_766 . . . ?
Cd1 O5 Cd1 O6 7.90(17) 2_766 . . . ?
Cd1 O5 Cd1 O1 153.69(8) 2_766 . . . ?
Cd1 O5 Cd1 O5 0.0 2_766 . . 2_766 ?
Cd1 O5 Cd1 O7 113.73(16) 2_766 . . . ?
C7 O3 Cd1 O1 172.7(2) . . . 2_666 ?
C7 O3 Cd1 N1 -6.4(2) . . . . ?
C7 O3 Cd1 O5 -97.7(3) . . . . ?
C7 O3 Cd1 O6 120.6(3) . . . . ?
C7 O3 Cd1 O1 -8.0(3) . . . . ?
C7 O3 Cd1 O5 -165.4(3) . . . 2_766 ?
C7 O3 Cd1 O7 80.7(3) . . . . ?
N2 O6 Cd1 O1 67.3(2) . . . 2_666 ?
N2 O6 Cd1 N1 -76.2(2) . . . . ?
N2 O6 Cd1 O5 142.11(16) . . . . ?
N2 O6 Cd1 O3 -134.0(2) . . . . ?
N2 O6 Cd1 O1 5.1(2) . . . . ?
N2 O6 Cd1 O5 150.0(2) . . . 2_766 ?
N2 O6 Cd1 O7 -7.81(16) . . . . ?
C1 O1 Cd1 O1 -177.2(2) . . . 2_666 ?
Cd1 O1 Cd1 O1 0.0 2_666 . . 2_666 ?
C1 O1 Cd1 N1 1.49(18) . . . . ?
Cd1 O1 Cd1 N1 178.71(10) 2_666 . . . ?
C1 O1 Cd1 O5 96.66(19) . . . . ?
Cd1 O1 Cd1 O5 -86.12(8) 2_666 . . . ?
C1 O1 Cd1 O3 3.1(2) . . . . ?
Cd1 O1 Cd1 O3 -179.64(10) 2_666 . . . ?
C1 O1 Cd1 O6 -108.4(2) . . . . ?
Cd1 O1 Cd1 O6 68.81(12) 2_666 . . . ?
C1 O1 Cd1 O5 143.27(18) . . . 2_766 ?
Cd1 O1 Cd1 O5 -39.52(14) 2_666 . . 2_766 ?
C1 O1 Cd1 O7 -98.4(2) . . . . ?
Cd1 O1 Cd1 O7 78.79(9) 2_666 . . . ?
N2 O7 Cd1 O1 -87.81(17) . . . 2_666 ?
N2 O7 Cd1 N1 132.70(17) . . . . ?
N2 O7 Cd1 O5 -120.09(19) . . . . ?
N2 O7 Cd1 O3 63.94(18) . . . . ?
N2 O7 Cd1 O6 7.80(16) . . . . ?
N2 O7 Cd1 O1 -161.33(18) . . . . ?
N2 O7 Cd1 O5 -16.01(19) . . . 2_766 ?
