#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/37/2223797.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_2223797
loop_
_publ_author_name
'Zhu, Ling'
'An, Zhe'
_publ_section_title
;catena-Poly[[[[3-(2-pyridyl)-1H-pyrazole]cadmium(II)]-μ-oxalato]
 dihydrate]
;
_journal_coeditor_code           HB5161
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1452
_journal_paper_doi               10.1107/S1600536809043566
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C2 O4) (C8 H7 N3)], 2H2 O'
_chemical_formula_moiety         'C10 H7 Cd N3 O4, 2(H2 O)'
_chemical_formula_sum            'C10 H11 Cd N3 O6'
_chemical_formula_weight         381.63
_chemical_name_systematic
;catena-Poly[[[[3-(2-pyridyl)-1H-pyrazole]cadmium(II)]-μ-oxalato]
dihydrate]
;
_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                92.940(4)
_cell_angle_beta                 108.555(3)
_cell_angle_gamma                106.164(4)
_cell_formula_units_Z            2
_cell_length_a                   7.920(2)
_cell_length_b                   9.663(2)
_cell_length_c                   9.675(2)
_cell_measurement_reflns_used    3167
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.85
_cell_volume                     666.2(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 20033)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0082
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3416
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2346
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0182
_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)+(0.0310P)²+0.4290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                2247
_reflns_number_total             2346
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5161.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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_database_code               2223797
_cod_database_fobs_code          2223797
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.49223(2) 0.741369(17) 0.821503(17) 0.03309(8) Uani d . 1 . .
C C1 0.1758(4) 0.4289(3) 0.6244(3) 0.0458(6) Uani d . 1 . .
H H1 0.1605 0.4120 0.7141 0.055 Uiso calc R 1 . .
C C2 0.0730(4) 0.3235(3) 0.5038(4) 0.0543(7) Uani d . 1 . .
H H2 -0.0085 0.2366 0.5120 0.065 Uiso calc R 1 . .
C C3 0.0924(4) 0.3483(3) 0.3708(3) 0.0531(7) Uani d . 1 . .
H H3 0.0232 0.2791 0.2869 0.064 Uiso calc R 1 . .
C C4 0.2164(4) 0.4777(3) 0.3633(3) 0.0462(6) Uani d . 1 . .
H H4 0.2317 0.4967 0.2741 0.055 Uiso calc R 1 . .
C C5 0.3179(3) 0.5791(3) 0.4901(3) 0.0339(5) Uani d . 1 . .
C C7 0.4569(3) 0.7167(3) 0.4902(3) 0.0342(5) Uani d . 1 . .
C C8 0.4998(4) 0.7780(3) 0.3728(3) 0.0475(6) Uani d . 1 . .
H H8 0.4419 0.7414 0.2727 0.057 Uiso calc R 1 . .
C C9 0.4002(3) 0.9947(2) 0.9452(2) 0.0311(5) Uani d . 1 . .
C C11 0.4082(3) 0.5038(2) 1.0129(2) 0.0295(5) Uani d . 1 . .
C C20 0.6454(4) 0.9036(3) 0.4371(3) 0.0496(7) Uani d . 1 . .
H H20 0.7065 0.9693 0.3884 0.060 Uiso calc R 1 . .
N N1 0.2973(3) 0.5554(2) 0.6200(2) 0.0365(4) Uani d . 1 . .
N N2 0.5697(3) 0.8005(2) 0.6184(2) 0.0351(4) Uani d . 1 . .
N N3 0.6837(3) 0.9143(2) 0.5838(2) 0.0421(5) Uani d . 1 . .
H H3A 0.7701 0.9847 0.6474 0.050 Uiso calc R 1 . .
O O1 0.3288(2) 0.89932(18) 0.83387(18) 0.0377(4) Uani d . 1 . .
O O2 0.3257(2) 1.0843(2) 0.9777(2) 0.0450(4) Uani d . 1 . .
O O3 0.3446(2) 0.60271(19) 0.9645(2) 0.0409(4) Uani d . 1 . .
O O4 0.3377(2) 0.41014(18) 1.07962(18) 0.0364(4) Uani d . 1 . .
O O5 -0.0175(3) 0.1137(3) 0.7858(3) 0.0753(7) Uani d D 1 . .
H H1W -0.063(4) 0.067(5) 0.841(4) 0.113 Uiso d D 1 . .
H H2W 0.0949(15) 0.126(5) 0.805(4) 0.113 Uiso d D 1 . .
O O6 0.0648(3) 0.6774(3) 0.0467(3) 0.0863(9) Uani d D 1 . .
H H3W -0.016(4) 0.703(5) -0.013(4) 0.130 Uiso d D 1 . .
H H4W 0.143(5) 0.660(5) 0.015(4) 0.130 Uiso d D 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cd1 O2 . 2_677 73.10(6) ?
O1 Cd1 N2 . . 99.85(7) ?
O2 Cd1 N2 2_677 . 110.73(7) ?
O1 Cd1 O4 . 2_667 153.29(6) ?
O2 Cd1 O4 2_677 2_667 89.10(6) ?
N2 Cd1 O4 . 2_667 105.11(6) ?
O1 Cd1 O3 . . 88.25(6) ?
O2 Cd1 O3 2_677 . 90.72(7) ?
N2 Cd1 O3 . . 158.43(7) ?
O4 Cd1 O3 2_667 . 71.86(6) ?
O1 Cd1 N1 . . 106.71(6) ?
O2 Cd1 N1 2_677 . 177.56(7) ?
N2 Cd1 N1 . . 71.72(7) ?
O4 Cd1 N1 2_667 . 90.22(7) ?
O3 Cd1 N1 . . 86.84(7) ?
N1 C1 C2 . . 123.5(3) ?
N1 C1 H1 . . 118.3 ?
C2 C1 H1 . . 118.3 ?
C3 C2 C1 . . 118.7(3) ?
C3 C2 H2 . . 120.7 ?
C1 C2 H2 . . 120.7 ?
C2 C3 C4 . . 119.0(3) ?
C2 C3 H3 . . 120.5 ?
C4 C3 H3 . . 120.5 ?
C3 C4 C5 . . 119.4(3) ?
C3 C4 H4 . . 120.3 ?
C5 C4 H4 . . 120.3 ?
N1 C5 C4 . . 121.6(2) ?
N1 C5 C7 . . 116.4(2) ?
C4 C5 C7 . . 121.9(2) ?
N2 C7 C8 . . 110.4(2) ?
N2 C7 C5 . . 119.4(2) ?
C8 C7 C5 . . 130.2(2) ?
C20 C8 C7 . . 105.1(2) ?
C20 C8 H8 . . 127.5 ?
C7 C8 H8 . . 127.5 ?
O1 C9 O2 . . 125.3(2) ?
O1 C9 C9 . 2_677 118.1(2) ?
O2 C9 C9 . 2_677 116.6(2) ?
O3 C11 O4 . . 125.3(2) ?
O3 C11 C11 . 2_667 117.3(2) ?
O4 C11 C11 . 2_667 117.4(2) ?
N3 C20 C8 . . 107.4(2) ?
N3 C20 H20 . . 126.3 ?
C8 C20 H20 . . 126.3 ?
C1 N1 C5 . . 117.8(2) ?
C1 N1 Cd1 . . 126.77(18) ?
C5 N1 Cd1 . . 115.34(15) ?
C7 N2 N3 . . 105.76(19) ?
C7 N2 Cd1 . . 116.09(15) ?
N3 N2 Cd1 . . 137.04(15) ?
C20 N3 N2 . . 111.3(2) ?
C20 N3 H3A . . 124.3 ?
N2 N3 H3A . . 124.3 ?
C9 O1 Cd1 . . 115.63(14) ?
C9 O2 Cd1 . 2_677 115.99(14) ?
C11 O3 Cd1 . . 115.95(14) ?
C11 O4 Cd1 . 2_667 116.68(14) ?
H1W O5 H2W . . 115(4) ?
H3W O6 H4W . . 115(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O1 . 2.2802(16) y
Cd1 O2 2_677 2.2850(17) y
Cd1 O3 . 2.3286(17) y
Cd1 O4 2_667 2.3010(16) y
Cd1 N1 . 2.365(2) y
Cd1 N2 . 2.292(2) y
C1 N1 . 1.341(3) ?
C1 C2 . 1.369(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.369(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.380(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.386(3) ?
C4 H4 . 0.9300 ?
C5 N1 . 1.341(3) ?
C5 C7 . 1.471(3) ?
C7 N2 . 1.334(3) ?
C7 C8 . 1.400(4) ?
C8 C20 . 1.370(4) ?
C8 H8 . 0.9300 ?
C9 O1 . 1.245(3) ?
C9 O2 . 1.253(3) ?
C9 C9 2_677 1.571(4) ?
C11 O3 . 1.245(3) ?
C11 O4 . 1.247(3) ?
C11 C11 2_667 1.572(4) ?
C20 N3 . 1.345(4) ?
C20 H20 . 0.9300 ?
N2 N3 . 1.346(3) ?
N3 H3A . 0.8600 ?
O2 Cd1 2_677 2.2850(17) ?
O4 Cd1 2_667 2.3010(16) ?
O5 H1W . 0.82(4) ?
O5 H2W . 0.82(2) ?
O6 H3W . 0.82(4) ?
O6 H4W . 0.82(4) ?
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
N3 H3A O5 1_665 0.86 1.85 2.696(3) 169
O5 H2W O2 1_545 0.82(2) 2.20(2) 2.861(3) 138(3)
O6 H3W O4 2_566 0.82(4) 2.34(3) 2.878(3) 124(3)
O6 H4W O3 1_554 0.82(4) 2.01(4) 2.832(3) 171(4)
