#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/44/2234499.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_2234499
loop_
_publ_author_name
'Tong, Shao-Wei'
'Li, Shi-Jie'
'Song, Wen-Dong'
'Miao, Dong-Liang'
'Deng, Qi'
_publ_section_title
;
 catena-Poly[(diaquastrontium)-bis{μ-5-[4-(1H-imidazol-1-yl)phenyl]tetrazolido}]
;
_journal_coeditor_code           ZS2191
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m523
_journal_page_last               m524
_journal_paper_doi               10.1107/S1600536812013347
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Sr (C10 H7 N6)2 (H2 O)2]'
_chemical_formula_moiety         'C20 H18 N12 O2 Sr'
_chemical_formula_sum            'C20 H18 N12 O2 Sr'
_chemical_formula_weight         546.08
_chemical_name_systematic
;
catena-Poly[(diaquastrontium)-bis{μ-5-[4-(1H-imidazol-
1-yl)phenyl]tetrazolido}]
;
_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                102.7830(10)
_cell_angle_beta                 97.5440(10)
_cell_angle_gamma                106.036(2)
_cell_formula_units_Z            1
_cell_length_a                   7.6210(6)
_cell_length_b                   8.0589(7)
_cell_length_c                   9.1641(9)
_cell_measurement_reflns_used    2869
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.247
_cell_measurement_theta_min      2.842
_cell_volume                     516.29(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2616
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.662
_exptl_absorpt_correction_T_max  0.6049
_exptl_absorpt_correction_T_min  0.4392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.428
_refine_ls_extinction_coef       0.260(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0361
_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)+(0.0473P)²+1.6581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                1756
_reflns_number_total             1789
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zs2191.cif
_cod_data_source_block           I
_cod_database_code               2234499
_cod_database_fobs_code          2234499
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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Sr Sr1 0.50000 0.50000 0.50000 0.0271(2) Uani . . 1.000
O O1 0.3110(6) 0.2631(5) 0.5968(5) 0.0511(12) Uani . . 1.000
N N1 -0.0566(7) -0.7449(6) -0.3419(5) 0.0468(16) Uani . . 1.000
N N2 -0.2033(7) -0.8777(6) -0.4402(6) 0.0478(16) Uani . . 1.000
N N3 -0.3273(6) -0.8089(6) -0.4930(6) 0.0480(16) Uani . . 1.000
N N4 -0.2656(6) -0.6290(6) -0.4306(5) 0.0451(14) Uani . . 1.000
N N5 0.3031(6) 0.1033(6) 0.0479(5) 0.0411(12) Uani . . 1.000
N N6 0.4352(6) 0.3262(6) 0.2555(5) 0.0435(14) Uani . . 1.000
C C1 -0.0992(7) -0.5942(7) -0.3381(6) 0.0402(17) Uani . . 1.000
C C2 0.0161(7) -0.4150(7) -0.2417(6) 0.0418(17) Uani . . 1.000
C C3 0.1352(8) -0.3925(8) -0.1057(7) 0.0477(17) Uani . . 1.000
C C4 0.2324(8) -0.2232(7) -0.0114(7) 0.0481(17) Uani . . 1.000
C C5 0.2105(7) -0.0735(7) -0.0516(6) 0.0403(17) Uani . . 1.000
C C6 0.0955(8) -0.0935(7) -0.1875(6) 0.0473(17) Uani . . 1.000
C C7 -0.0003(8) -0.2634(7) -0.2825(6) 0.0454(17) Uani . . 1.000
C C8 0.3753(8) 0.1501(7) 0.1989(6) 0.0433(17) Uani . . 1.000
C C9 0.4015(8) 0.3956(7) 0.1358(6) 0.0460(17) Uani . . 1.000
C C10 0.3208(8) 0.2604(7) 0.0071(6) 0.0475(17) Uani . . 1.000
H H1C 0.20900 0.27310 0.61930 0.0610 Uiso . R 1.000
H H1D 0.29230 0.15410 0.55030 0.0610 Uiso . R 1.000
H H3 0.14980 -0.49270 -0.07760 0.0580 Uiso calc R 1.000
H H4 0.31260 -0.21000 0.07910 0.0570 Uiso calc R 1.000
H H6 0.08210 0.00710 -0.21560 0.0570 Uiso calc R 1.000
H H7 -0.07670 -0.27600 -0.37480 0.0540 Uiso calc R 1.000
H H8 0.38200 0.06900 0.25590 0.0520 Uiso calc R 1.000
H H9 0.42970 0.51710 0.14180 0.0550 Uiso calc R 1.000
H H10 0.28420 0.27160 -0.09020 0.0570 Uiso calc R 1.000
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'
Sr Sr -1.5307 3.2498 '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 Sr1 N6 . . 94.69(16) no
O1 Sr1 N4 . 1_666 81.30(16) no
O1 Sr1 N4 . 2_555 98.70(16) no
O1 Sr1 O1 . 2_666 180.00 no
O1 Sr1 N6 . 2_666 85.31(16) no
N4 Sr1 N6 1_666 . 90.56(16) no
N4 Sr1 N6 2_555 . 89.44(16) no
O1 Sr1 N6 2_666 . 85.31(16) no
N6 Sr1 N6 . 2_666 180.00 no
N4 Sr1 N4 1_666 2_555 180.00 no
O1 Sr1 N4 2_666 1_666 98.70(16) no
N4 Sr1 N6 1_666 2_666 89.44(16) no
O1 Sr1 N4 2_666 2_555 81.30(16) no
N4 Sr1 N6 2_555 2_666 90.56(16) no
O1 Sr1 N6 2_666 2_666 94.69(16) no
H1C O1 H1D . . 108.00 no
Sr1 O1 H1D . . 119.00 no
Sr1 O1 H1C . . 118.00 no
N2 N1 C1 . . 105.0(5) no
N1 N2 N3 . . 109.8(5) no
N2 N3 N4 . . 108.9(5) no
N3 N4 C1 . . 105.5(5) no
Sr1 N4 N3 1_444 . 110.5(3) no
Sr1 N4 C1 1_444 . 143.5(4) no
C8 N5 C10 . . 106.5(5) no
C5 N5 C8 . . 128.0(5) no
C5 N5 C10 . . 125.3(4) no
Sr1 N6 C8 . . 131.1(4) no
Sr1 N6 C9 . . 120.4(4) no
C8 N6 C9 . . 106.2(4) no
N1 C1 N4 . . 110.9(5) no
N4 C1 C2 . . 124.4(5) no
N1 C1 C2 . . 124.7(5) no
C3 C2 C7 . . 118.4(5) no
C1 C2 C7 . . 119.8(5) no
C1 C2 C3 . . 121.7(5) no
C2 C3 C4 . . 120.9(6) no
C3 C4 C5 . . 120.0(6) no
N5 C5 C4 . . 121.0(5) no
N5 C5 C6 . . 119.2(5) no
C4 C5 C6 . . 119.8(5) no
C5 C6 C7 . . 120.0(5) no
C2 C7 C6 . . 120.9(5) no
N5 C8 N6 . . 111.2(5) no
N6 C9 C10 . . 109.4(5) no
N5 C10 C9 . . 106.7(5) no
C2 C3 H3 . . 120.00 no
C4 C3 H3 . . 120.00 no
C3 C4 H4 . . 120.00 no
C5 C4 H4 . . 120.00 no
C5 C6 H6 . . 120.00 no
C7 C6 H6 . . 120.00 no
C2 C7 H7 . . 120.00 no
C6 C7 H7 . . 120.00 no
N5 C8 H8 . . 124.00 no
N6 C8 H8 . . 124.00 no
N6 C9 H9 . . 125.00 no
C10 C9 H9 . . 125.00 no
N5 C10 H10 . . 127.00 no
C9 C10 H10 . . 127.00 no
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
Sr1 O1 . 2.464(4) no
Sr1 N6 . 2.273(4) no
Sr1 N4 1_666 2.387(5) no
Sr1 N4 2_555 2.387(5) no
Sr1 O1 2_666 2.464(4) no
Sr1 N6 2_666 2.273(4) no
O1 H1C . 0.8500 no
O1 H1D . 0.8500 no
N1 N2 . 1.362(7) no
N1 C1 . 1.336(8) no
N2 N3 . 1.313(7) no
N3 N4 . 1.355(7) no
N4 C1 . 1.350(7) no
N5 C8 . 1.347(7) no
N5 C10 . 1.375(7) no
N5 C5 . 1.435(7) no
N6 C8 . 1.321(7) no
N6 C9 . 1.363(7) no
C1 C2 . 1.473(8) no
C2 C7 . 1.387(8) no
C2 C3 . 1.386(8) no
C3 C4 . 1.382(9) no
C4 C5 . 1.382(8) no
C5 C6 . 1.375(8) no
C6 C7 . 1.385(8) no
C9 C10 . 1.352(8) no
C3 H3 . 0.9300 no
C4 H4 . 0.9300 no
C6 H6 . 0.9300 no
C7 H7 . 0.9300 no
C8 H8 . 0.9300 no
C9 H9 . 0.9300 no
C10 H10 . 0.9300 no
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
_geom_hbond_publ_flag
O1 H1C N1 1_566 0.85 2.07 2.915(7) 171 yes
O1 H1D N2 2_545 0.85 2.10 2.948(6) 171 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 Sr1 N6 C8 . . -20.5(5) no
O1 Sr1 N6 C9 . . 139.5(4) no
N4 Sr1 N6 C8 1_666 . 60.8(5) no
N4 Sr1 N6 C9 1_666 . -139.2(4) no
N4 Sr1 N6 C8 2_555 . -119.2(5) no
N4 Sr1 N6 C9 2_555 . 40.8(4) no
O1 Sr1 N6 C8 2_666 . 159.5(5) no
O1 Sr1 N6 C9 2_666 . -40.5(4) no
C1 N1 N2 N3 . . 0.3(6) no
N2 N1 C1 N4 . . -0.3(6) no
N2 N1 C1 C2 . . 177.6(5) no
N1 N2 N3 N4 . . -0.1(6) no
N2 N3 N4 C1 . . -0.1(6) no
N2 N3 N4 Sr1 . 1_444 -173.6(4) no
N3 N4 C1 N1 . . 0.2(6) no
N3 N4 C1 C2 . . -177.6(5) no
Sr1 N4 C1 N1 1_444 . 170.0(4) no
Sr1 N4 C1 C2 1_444 . -7.8(10) no
C8 N5 C5 C4 . . -19.4(9) no
C8 N5 C5 C6 . . 159.3(6) no
C10 N5 C5 C4 . . 166.4(6) no
C10 N5 C5 C6 . . -14.9(8) no
C5 N5 C8 N6 . . -174.4(5) no
C10 N5 C8 N6 . . 0.7(7) no
C5 N5 C10 C9 . . 174.7(5) no
C8 N5 C10 C9 . . -0.6(7) no
Sr1 N6 C8 N5 . . 161.7(4) no
C9 N6 C8 N5 . . -0.5(7) no
Sr1 N6 C9 C10 . . -164.3(4) no
C8 N6 C9 C10 . . 0.1(7) no
N1 C1 C2 C3 . . -26.5(9) no
N1 C1 C2 C7 . . 156.8(6) no
N4 C1 C2 C3 . . 151.0(6) no
N4 C1 C2 C7 . . -25.6(8) no
C1 C2 C3 C4 . . -175.4(6) no
C7 C2 C3 C4 . . 1.3(9) no
C1 C2 C7 C6 . . 174.8(5) no
C3 C2 C7 C6 . . -2.0(9) no
C2 C3 C4 C5 . . 0.5(9) no
C3 C4 C5 N5 . . 177.0(5) no
C3 C4 C5 C6 . . -1.7(9) no
N5 C5 C6 C7 . . -177.7(5) no
C4 C5 C6 C7 . . 1.0(9) no
C5 C6 C7 C2 . . 0.8(9) no
N6 C9 C10 N5 . . 0.3(7) no
