#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/96/2019674.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_2019674
loop_
_publ_author_name
'Wang, Yao'
'Guan, Ying-Fang'
'Liu, Jian-Jun'
'Huang, Chang-Cang'
_publ_section_title
;
 A pillared framework coordination polymer based on the Cd₃(μ₃-OH)
 unit:
 poly[[(μ₄-5-aminotetrazolato-κ⁴N¹:N²:N³:N⁴)chlorido-μ₃-hydroxido-(μ₃-isonicotinato-κ³N:O:O')dicadmium(II)]
 0.14-hydrate]
;
_journal_coeditor_code           SK3551
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              983
_journal_page_last               986
_journal_paper_doi               10.1107/S205322961402052X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Cd2 (C H2 N5) Cl (O H) (C6 H4 N O2)], 0.14H2 O'
_chemical_formula_moiety         'C7 H7 Cd2 Cl N6 O3, 0.14(H2 O)'
_chemical_formula_sum            'C7 H7.28 Cd2 Cl N6 O3.14'
_chemical_formula_weight         485.73
_chemical_name_systematic
;
Poly[[(μ₄-5-aminotetrazolato-\
κ⁴N¹:N²:N³:N⁴:)chlorido-μ₃-\
hydroxido-(μ₃-isonicotinato-κ³N:O:O')dicadmium(II)]
0.14-hydrate]
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 132.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.479(4)
_cell_length_b                   6.9971(14)
_cell_length_c                   13.235(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1329.5(8)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2002)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2002)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2004)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn 724 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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6579
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    3.413
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(RAPID-AUTO; Rigaku, 1998)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.706
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0169
_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)+(0.0159P)²+3.1028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0390
_refine_ls_wR_factor_ref         0.0395
_reflns_number_gt                1560
_reflns_number_total             1648
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk3551sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019674.cif.'
_cod_original_cell_volume        1329.5(5)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2019674
_cod_database_fobs_code          2019674
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
Cd Cd1 0.142115(14) 0.5000 0.15898(2) 0.01735(7) Uani d S 1 2
Cd Cd2 0.2500 0.2500 0.5000 0.01643(6) Uani d S 1 2
Cl Cl1 0.03699(6) 0.5000 -0.09699(8) 0.03204(18) Uani d S 1 2
O O2 0.17633(15) 0.5000 0.3594(2) 0.0174(4) Uani d S 1 2
H H2O 0.129(3) 0.5000 0.336(4) 0.034(12) Uiso d S 1 2
O O1 0.11061(12) 0.1600(3) 0.4294(2) 0.0389(4) Uani d . 1 1
N N1 -0.20907(18) 0.0000 0.2310(3) 0.0275(6) Uani d S 1 2
N N2 0.14994(12) 0.1579(3) 0.17296(17) 0.0198(4) Uani d . 1 1
N N3 0.19917(12) 0.0920(2) 0.30163(17) 0.0195(3) Uani d . 1 1
N N4 0.0706(2) 0.0000 -0.0400(3) 0.0362(7) Uani d S 1 2
H H4A 0.0552 0.1064 -0.0832 0.043 Uiso calc PR 0.50 1
H H4B 0.0540 -0.1064 -0.0835 0.043 Uiso calc PR 0.50 1
C C1 -0.16375(19) -0.1605(4) 0.2569(4) 0.0502(8) Uani d . 1 1
H H1 -0.1944 -0.2756 0.2378 0.060 Uiso calc R 1 1
C C2 -0.07356(19) -0.1669(4) 0.3106(4) 0.0477(8) Uani d . 1 1
H H2 -0.0450 -0.2838 0.3264 0.057 Uiso calc R 1 1
C C3 -0.0265(2) 0.0000 0.3404(3) 0.0231(6) Uani d S 1 2
C C4 0.0739(2) 0.0000 0.4051(3) 0.0246(6) Uani d S 1 2
C C5 0.1208(2) 0.0000 0.0960(3) 0.0184(5) Uani d S 1 2
O OW1 0.0787(14) 0.5000 0.524(2) 0.039(7) Uani d SP 0.142(10) 2
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Cd1 N1 . 3 102.65(10) y
O2 Cd1 N2 . 6_565 87.50(4) ?
N1 Cd1 N2 3 6_565 88.41(4) ?
O2 Cd1 N2 . . 87.50(4) y
N1 Cd1 N2 3 . 88.41(4) y
N2 Cd1 N2 6_565 . 173.35(8) y
O2 Cd1 Cl1 . . 155.59(6) y
N1 Cd1 Cl1 3 . 101.76(8) y
N2 Cd1 Cl1 6_565 . 93.18(4) ?
N2 Cd1 Cl1 . . 93.18(4) y
O2 Cd2 O2 7_556 . 180.0 ?
O2 Cd2 O1 7_556 . 92.39(8) ?
O2 Cd2 O1 . . 87.61(8) y
O2 Cd2 O1 7_556 7_556 87.61(8) ?
O2 Cd2 O1 . 7_556 92.39(8) ?
O1 Cd2 O1 . 7_556 180.00(10) ?
O2 Cd2 N3 7_556 7_556 83.66(6) ?
O2 Cd2 N3 . 7_556 96.34(6) y
O1 Cd2 N3 . 7_556 94.18(7) y
O1 Cd2 N3 7_556 7_556 85.82(7) ?
O2 Cd2 N3 7_556 . 96.34(6) ?
O2 Cd2 N3 . . 83.66(6) ?
O1 Cd2 N3 . . 85.82(7) ?
O1 Cd2 N3 7_556 . 94.18(7) ?
N3 Cd2 N3 7_556 . 180.0 ?
Cd2 O2 Cd2 4_556 . 103.33(9) ?
Cd2 O2 Cd1 4_556 . 119.57(6) ?
Cd2 O2 Cd1 . . 119.57(6) ?
Cd2 O2 H2O 4_556 . 105.2(19) ?
Cd2 O2 H2O . . 105.2(19) ?
Cd1 O2 H2O . . 102(3) ?
C4 O1 Cd2 . . 131.97(17) ?
C1 N1 C1 6 . 116.3(3) ?
C1 N1 Cd1 6 3_445 121.79(15) ?
C1 N1 Cd1 . 3_445 121.79(15) ?
C5 N2 N3 . . 104.56(17) ?
C5 N2 Cd1 . . 142.34(14) ?
N3 N2 Cd1 . . 113.09(12) ?
N3 N3 N2 6 . 109.97(11) ?
N3 N3 Cd2 6 . 117.91(4) ?
N2 N3 Cd2 . . 130.41(13) ?
C5 N4 H4A . . 120.0 ?
C5 N4 H4B . . 120.0 ?
H4A N4 H4B . . 120.0 ?
N1 C1 C2 . . 123.7(3) ?
N1 C1 H1 . . 118.1 ?
C2 C1 H1 . . 118.1 ?
C3 C2 C1 . . 119.5(2) ?
C3 C2 H2 . . 120.3 ?
C1 C2 H2 . . 120.3 ?
C2 C3 C2 . 6 117.3(3) ?
C2 C3 C4 . . 121.35(15) ?
C2 C3 C4 6 . 121.35(15) ?
O1 C4 O1 . 6 127.6(3) ?
O1 C4 C3 . . 116.22(15) ?
O1 C4 C3 6 . 116.22(15) ?
N2 C5 N2 . 6 110.9(2) ?
N2 C5 N4 . . 124.53(12) ?
N2 C5 N4 6 . 124.53(12) ?
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 O2 . 2.256(2) y
Cd1 N1 3 2.362(3) y
Cd1 N2 6_565 2.3978(18) ?
Cd1 N2 . 2.3978(18) y
Cd1 Cl1 . 2.5086(14) y
Cd2 O2 7_556 2.2301(14) ?
Cd2 O2 . 2.2301(14) y
Cd2 O1 . 2.2832(17) y
Cd2 O1 7_556 2.2832(17) ?
Cd2 N3 7_556 2.3627(18) ?
Cd2 N3 . 2.3627(18) y
O2 Cd2 4_556 2.2301(14) ?
O2 H2O . 0.75(4) ?
O1 C4 . 1.248(2) ?
N1 C1 6 1.322(3) ?
N1 C1 . 1.322(3) ?
N1 Cd1 3_445 2.362(3) ?
N2 C5 . 1.341(2) ?
N2 N3 . 1.351(2) ?
N3 N3 6 1.287(3) ?
N4 C5 . 1.348(4) ?
N4 H4A . 0.8600 ?
N4 H4B . 0.8600 ?
C1 C2 . 1.380(3) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.367(3) ?
C2 H2 . 0.9300 ?
C3 C2 6 1.367(3) ?
C3 C4 . 1.515(4) ?
C4 O1 6 1.248(2) ?
C5 N2 6 1.341(2) ?
