#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/80/2208043.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2208043
loop_
_publ_author_name
'Xiao-Ru Zhang'
'Ji-Long Jia'
'Xue-Mei Li'
'Shu-Sheng Zhang'
_publ_section_title
;Diaquabis[N-(2-pyridylmethyl)benzamide-κ²N,O]cadmium(II)
 dinitrate
;
_journal_coeditor_code           DN6283
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m185
_journal_page_last               m187
_journal_paper_doi               10.1107/S1600536805042704
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (C13 H12 N2 O)2 (H2 O)2] (N O3)2'
_chemical_formula_moiety         'C26 H26 Cd N4 O4 +, 2N O3 -'
_chemical_formula_sum            'C26 H26 Cd N6 O10'
_chemical_formula_weight         694.94
_chemical_name_systematic
;
Diaquabis[N-(2-pyridylmethyl)benzamide-k²N,O]cadmium(II) dinitrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 105.5470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7144(10)
_cell_length_b                   9.1003(6)
_cell_length_c                   21.2585(13)
_cell_measurement_reflns_used    2586
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      2.6
_cell_volume                     2928.9(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXTL and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7992
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.9683
_exptl_absorpt_correction_T_min  0.7814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2886
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0338
_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)+(0.0446P)²+1.1414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                2549
_reflns_number_total             2886
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn6283.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'C 2/c'
_cod_database_code               2208043
_cod_database_fobs_code          2208043
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cd1 0.0000 0.44820(3) 0.2500 0.04188(12) Uani d S 1 Cd
O1W 0.0000 0.7029(4) 0.2500 0.0751(10) Uani d SD 1 O
H1WA -0.015(5) 0.760(7) 0.218(2) 0.090 Uiso d PD 0.50 H
O2W 0.0000 0.1966(4) 0.2500 0.0803(10) Uani d SD 1 O
H2WA -0.034(5) 0.139(8) 0.224(3) 0.096 Uiso d PD 0.50 H
O1 0.01851(13) 0.4803(3) 0.14806(10) 0.0543(5) Uani d . 1 O
O2 0.45684(18) 0.4363(3) 0.16263(16) 0.0942(10) Uani d . 1 O
O3 0.3291(2) 0.3569(5) 0.1128(2) 0.1504(18) Uani d . 1 O
O4 0.34212(19) 0.5698(3) 0.14924(17) 0.0910(9) Uani d . 1 O
N1 0.15983(17) 0.4427(3) 0.14912(13) 0.0606(7) Uani d . 1 N
H1 0.2031 0.4703 0.1343 0.073 Uiso calc R 1 H
N2 0.15183(15) 0.4429(3) 0.29642(12) 0.0477(6) Uani d . 1 N
C1 -0.0049(2) 0.6904(4) 0.05061(15) 0.0584(8) Uani d . 1 C
H1A -0.0474 0.6812 0.0735 0.070 Uiso calc R 1 H
C2 -0.0188(2) 0.7865(4) -0.00131(17) 0.0739(10) Uani d . 1 C
H2 -0.0702 0.8425 -0.0129 0.089 Uiso calc R 1 H
C3 0.0432(3) 0.7997(4) -0.03612(16) 0.0735(10) Uani d . 1 C
H3 0.0334 0.8633 -0.0716 0.088 Uiso calc R 1 H
C4 0.1191(2) 0.7192(4) -0.01831(15) 0.0662(9) Uani d . 1 C
H4 0.1614 0.7294 -0.0414 0.079 Uiso calc R 1 H
C5 0.1339(2) 0.6234(4) 0.03330(15) 0.0588(8) Uani d . 1 C
H5 0.1856 0.5684 0.0447 0.071 Uiso calc R 1 H
C6 0.07124(19) 0.6081(3) 0.06891(13) 0.0472(7) Uani d . 1 C
C7 0.08239(19) 0.5058(4) 0.12534(14) 0.0468(7) Uani d . 1 C
C8 0.1761(2) 0.3282(4) 0.19932(15) 0.0639(9) Uani d . 1 C
H8A 0.2183 0.2584 0.1908 0.077 Uiso calc R 1 H
H8B 0.1214 0.2759 0.1965 0.077 Uiso calc R 1 H
C9 0.21091(19) 0.3876(4) 0.26734(15) 0.0518(7) Uani d . 1 C
C10 0.3004(2) 0.3853(4) 0.29902(18) 0.0679(10) Uani d . 1 C
H10 0.3403 0.3464 0.2781 0.081 Uiso calc R 1 H
C11 0.3302(2) 0.4403(4) 0.3612(2) 0.0736(11) Uani d . 1 C
H11 0.3900 0.4389 0.3828 0.088 Uiso calc R 1 H
C12 0.2703(2) 0.4970(4) 0.39072(18) 0.0668(9) Uani d . 1 C
H12 0.2885 0.5353 0.4328 0.080 Uiso calc R 1 H
C13 0.1823(2) 0.4964(4) 0.35677(16) 0.0560(8) Uani d . 1 C
H13 0.1418 0.5354 0.3771 0.067 Uiso calc R 1 H
N3 0.3756(2) 0.4528(4) 0.14121(16) 0.0660(8) Uani d . 1 N
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Cd1 O1 2 . 165.29(12)
O1 Cd1 O2W 2 . 97.35(6)
O1 Cd1 O2W . . 97.35(6)
O1 Cd1 O1W 2 . 82.65(6)
O1 Cd1 O1W . . 82.65(6)
O2W Cd1 O1W . . 180.0000(10)
O1 Cd1 N2 2 2 91.62(8)
O1 Cd1 N2 . 2 88.69(8)
O2W Cd1 N2 . 2 88.80(6)
O1W Cd1 N2 . 2 91.20(6)
O1 Cd1 N2 2 . 88.69(8)
O1 Cd1 N2 . . 91.62(8)
O2W Cd1 N2 . . 88.80(6)
O1W Cd1 N2 . . 91.20(6)
N2 Cd1 N2 2 . 177.61(12)
Cd1 O1W H1WA . . 128(5)
Cd1 O2W H2WA . . 129(6)
C7 O1 Cd1 . . 135.45(19)
C7 N1 C8 . . 123.5(3)
C7 N1 H1 . . 118.2
C8 N1 H1 . . 118.2
C13 N2 C9 . . 117.7(3)
C13 N2 Cd1 . . 117.57(19)
C9 N2 Cd1 . . 124.7(2)
C6 C1 C2 . . 120.7(3)
C6 C1 H1A . . 119.7
C2 C1 H1A . . 119.7
C3 C2 C1 . . 120.2(3)
C3 C2 H2 . . 119.9
C1 C2 H2 . . 119.9
C4 C3 C2 . . 119.7(3)
C4 C3 H3 . . 120.1
C2 C3 H3 . . 120.1
C3 C4 C5 . . 120.7(3)
C3 C4 H4 . . 119.6
C5 C4 H4 . . 119.6
C4 C5 C6 . . 120.2(3)
C4 C5 H5 . . 119.9
C6 C5 H5 . . 119.9
C1 C6 C5 . . 118.5(3)
C1 C6 C7 . . 118.2(3)
C5 C6 C7 . . 123.3(3)
O1 C7 N1 . . 121.8(3)
O1 C7 C6 . . 119.6(3)
N1 C7 C6 . . 118.5(3)
N1 C8 C9 . . 113.2(3)
N1 C8 H8A . . 108.9
C9 C8 H8A . . 108.9
N1 C8 H8B . . 108.9
C9 C8 H8B . . 108.9
H8A C8 H8B . . 107.8
N2 C9 C10 . . 121.2(3)
N2 C9 C8 . . 117.3(3)
C10 C9 C8 . . 121.5(3)
C11 C10 C9 . . 120.1(3)
C11 C10 H10 . . 120.0
C9 C10 H10 . . 120.0
C12 C11 C10 . . 118.8(3)
C12 C11 H11 . . 120.6
C10 C11 H11 . . 120.6
C11 C12 C13 . . 118.5(4)
C11 C12 H12 . . 120.8
C13 C12 H12 . . 120.8
N2 C13 C12 . . 123.8(3)
N2 C13 H13 . . 118.1
C12 C13 H13 . . 118.1
O3 N3 O4 . . 118.8(4)
O3 N3 O2 . . 121.8(4)
O4 N3 O2 . . 119.5(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 O1 2 2.2811(19)
Cd1 O1 . 2.2811(19)
Cd1 O2W . 2.290(3)
Cd1 O1W . 2.318(4)
Cd1 N2 2 2.325(2)
Cd1 N2 . 2.325(2)
O1W H1WA . 0.843(10)
O2W H2WA . 0.845(10)
O1 C7 . 1.247(3)
O2 N3 . 1.245(4)
O3 N3 . 1.193(4)
O4 N3 . 1.220(4)
N1 C7 . 1.317(4)
N1 C8 . 1.464(4)
N1 H1 . 0.8600
N2 C13 . 1.335(4)
N2 C9 . 1.343(4)
C1 C6 . 1.377(4)
C1 C2 . 1.379(4)
C1 H1A . 0.9300
C2 C3 . 1.378(5)
C2 H2 . 0.9300
C3 C4 . 1.364(5)
C3 H3 . 0.9300
C4 C5 . 1.372(4)
C4 H4 . 0.9300
C5 C6 . 1.400(4)
C5 H5 . 0.9300
C6 C7 . 1.491(4)
C8 C9 . 1.503(4)
C8 H8A . 0.9700
C8 H8B . 0.9700
C9 C10 . 1.387(4)
C10 C11 . 1.374(5)
C10 H10 . 0.9300
C11 C12 . 1.364(5)
C11 H11 . 0.9300
C12 C13 . 1.378(4)
C12 H12 . 0.9300
C13 H13 . 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1WA O2 3_455 0.843(10) 1.96(2) 2.783(4) 164(8)
O2W H2WA O2 3_445 0.845(10) 2.23(5) 2.974(4) 146(8)
O2W H2WA O4 3_445 0.845(10) 2.25(4) 3.037(4) 156(8)
N1 H1 O3 . 0.86 2.38 3.062(4) 136
N1 H1 O4 . 0.86 2.31 3.089(4) 151
