#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:19:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180332 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/01/7200170.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_7200170
loop_
_publ_author_name
'Yang, Wenbin'
'Lin, Xiang'
'Blake, Alexander J.'
'Wilson, Claire'
'Hubberstey, Peter'
'Champness, Neil R.'
'Schröder, Martin'
_publ_section_title
;
 In situ synthesis of 5-substituted-tetrazoles and
 metallosupramolecular co-ordination polymers
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              67
_journal_paper_doi               10.1039/b808496c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C12 H18 Cd N10 O10 P2'
_chemical_formula_sum            'C12 H18 Cd N10 O10 P2'
_chemical_formula_weight         636.70
_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
'CH geometrically placed; H2PO4 and H2O from delta-F'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.334(2)
_cell_angle_beta                 105.472(2)
_cell_angle_gamma                107.665(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9577(5)
_cell_length_b                   9.1474(7)
_cell_length_c                   9.4756(7)
_cell_measurement_reflns_used    2845
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.45
_cell_volume                     531.09(7)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_av_sigmaI/netI    0.016
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3282
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.41
_refine_diff_density_rms         0.07
_refine_ls_extinction_coef       0.068(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment
'riding model; H2PO4 and H2O refined with restraints'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2134
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0268P)²+0.3448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0458
_reflns_number_gt                2093
_reflns_number_total             2140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808496c.txt
_cod_data_source_block           (2)
_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 
;
_cod_original_cell_volume        531.09(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200170
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
Cd1 Cd 0.0000 0.5000 0.0000 0.01038(8) Uani 1 2 d S . .
P1 P -0.37535(6) 0.25038(5) 0.11053(4) 0.01001(10) Uani 1 1 d . . .
O1 O -0.29969(19) 0.39597(15) 0.05876(14) 0.0157(2) Uani 1 1 d . . .
O2 O -0.25384(18) 0.13918(14) 0.10780(13) 0.0145(2) Uani 1 1 d . . .
O3 O -0.62059(19) 0.15687(15) 0.01590(15) 0.0179(3) Uani 1 1 d D . .
O4 O -0.3681(2) 0.31319(15) 0.27950(14) 0.0190(3) Uani 1 1 d D . .
O9 O -0.13000(19) 0.67618(15) -0.10372(14) 0.0147(2) Uani 1 1 d D . .
N1 N 0.3025(2) 1.36955(19) 0.61478(17) 0.0164(3) Uani 1 1 d . . .
N2 N 0.1526(2) 0.83866(17) 0.25831(16) 0.0140(3) Uani 1 1 d . . .
N3 N 0.1412(2) 0.68734(17) 0.23898(15) 0.0138(3) Uani 1 1 d . . .
N4 N 0.1954(2) 0.65567(17) 0.37177(15) 0.0147(3) Uani 1 1 d . . .
N5 N 0.2436(2) 0.78877(17) 0.48218(15) 0.0136(3) Uani 1 1 d . . .
C1 C 0.2402(3) 1.3176(2) 0.4620(2) 0.0180(3) Uani 1 1 d . . .
H1A H 0.2158 1.3870 0.4018 0.022 Uiso 1 1 calc R . .
C2 C 0.2121(3) 1.1634(2) 0.39351(19) 0.0159(3) Uani 1 1 d . . .
H2A H 0.1685 1.1253 0.2855 0.019 Uiso 1 1 calc R . .
C3 C 0.2483(3) 1.06314(19) 0.48425(18) 0.0120(3) Uani 1 1 d . . .
C4 C 0.3123(3) 1.1215(2) 0.64238(18) 0.0144(3) Uani 1 1 d . . .
H4A H 0.3365 1.0545 0.7056 0.017 Uiso 1 1 calc R . .
C5 C 0.3400(3) 1.2774(2) 0.70608(19) 0.0169(3) Uani 1 1 d . . .
H5A H 0.3853 1.3194 0.8138 0.020 Uiso 1 1 calc R . .
C6 C 0.2160(3) 0.8979(2) 0.40986(18) 0.0113(3) Uani 1 1 d . . .
H9B H -0.193(4) 0.728(3) -0.062(3) 0.031(7) Uiso 1 1 d D . .
H9A H -0.018(3) 0.746(3) -0.105(3) 0.037(7) Uiso 1 1 d D . .
H1 H 0.321(4) 1.457(3) 0.644(3) 0.028(7) Uiso 1 1 d . . .
H3 H -0.653(5) 0.0574(14) -0.019(4) 0.064(10) Uiso 1 1 d D . .
H4 H -0.328(5) 0.264(3) 0.342(3) 0.057(9) Uiso 1 1 d 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'
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'
P P 0.1023 0.0942 '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'
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
O1 Cd1 N3 86.99(5) . . ?
O1 Cd1 O9 91.93(4) . . ?
O9 Cd1 N3 89.06(5) . . ?
O1 P1 O2 117.60(7) . . ?
O1 P1 O3 108.08(7) . . ?
O2 P1 O3 110.59(7) . . ?
O1 P1 O4 106.09(7) . . ?
O2 P1 O4 109.10(7) . . ?
O3 P1 O4 104.52(7) . . ?
P1 O1 Cd1 130.55(7) . . ?
C5 N1 C1 123.03(16) . . ?
C6 N2 N3 103.69(14) . . ?
N4 N3 N2 111.17(13) . . ?
N4 N3 Cd1 125.39(11) . . ?
N2 N3 Cd1 122.96(10) . . ?
N3 N4 N5 107.78(13) . . ?
C6 N5 N4 105.52(13) . . ?
N1 C1 C2 119.55(17) . . ?
C1 C2 C3 119.29(15) . . ?
C4 C3 C2 119.42(16) . . ?
C4 C3 C6 121.67(15) . . ?
C2 C3 C6 118.91(14) . . ?
C5 C4 C3 119.22(16) . . ?
N1 C5 C4 119.48(16) . . ?
N2 C6 N5 111.84(15) . . ?
N2 C6 C3 122.79(15) . . ?
N5 C6 C3 125.37(14) . . ?
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
Cd1 O1 2.2735(12) . ?
Cd1 N3 2.3300(14) . ?
Cd1 O9 2.3151(12) . ?
P1 O1 1.4960(13) . ?
P1 O2 1.5082(13) . ?
P1 O3 1.5716(12) . ?
P1 O4 1.5828(12) . ?
N1 C1 1.342(2) . ?
N1 C5 1.342(2) . ?
N2 C6 1.337(2) . ?
N2 N3 1.338(2) . ?
N3 N4 1.324(2) . ?
N4 N5 1.3406(19) . ?
N5 C6 1.340(2) . ?
C1 C2 1.373(3) . ?
C2 C3 1.397(2) . ?
C3 C4 1.393(2) . ?
C3 C6 1.469(2) . ?
C4 C5 1.378(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9B O3 0.85(3) 1.99(3) 2.8212(18) 166(2) 2_465
O9 H9A O2 0.85(3) 1.87(3) 2.7069(17) 166(3) 2_565
N1 H1 O4 0.76(3) 1.99(3) 2.746(2) 180(3) 2_576
O3 H3 O2 0.85(3) 1.68(3) 2.5199(17) 172(3) 2_455
O4 H4 N5 0.85(3) 1.81(3) 2.6309(19) 162(3) 2_566
O4 H4 N4 0.85(3) 2.51(3) 3.1273(18) 131(3) 2_566
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
C6 N2 N3 N4 -0.14(18) . . . . ?
N2 N3 N4 N5 0.10(18) . . . . ?
N3 N4 N5 C6 -0.01(18) . . . . ?
C5 N1 C1 C2 0.2(3) . . . . ?
N1 C1 C2 C3 0.2(3) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C2 C3 C6 179.50(16) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C6 C3 C4 C5 -179.97(15) . . . . ?
C1 N1 C5 C4 -0.7(3) . . . . ?
C3 C4 C5 N1 0.8(3) . . . . ?
N3 N2 C6 N5 0.14(19) . . . . ?
N3 N2 C6 C3 -179.38(14) . . . . ?
N4 N5 C6 N2 -0.08(19) . . . . ?
N4 N5 C6 C3 179.43(15) . . . . ?
C4 C3 C6 N2 179.30(16) . . . . ?
C2 C3 C6 N2 -0.2(2) . . . . ?
C4 C3 C6 N5 -0.2(3) . . . . ?
C2 C3 C6 N5 -179.68(16) . . . . ?
