<i>catena</i>-Poly[(diaquastrontium)-bis{μ-5-[4-(1<i>H</i>-imidazol-1-yl)phenyl]tetrazolido}]
Tong, Shao-Wei; Li, Shi-Jie; Song, Wen-Dong; Miao, Dong-Liang; Deng, Qi; Acta Crystallographica Section E 68 (2012) m523–m524; doi:10.1107/S1600536812013347

data_2234499
_publ_section_title
;
 <i>catena</i>-Poly[(diaquastrontium)-bis{\m-5-[4-(1<i>H</i>-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
;
<i>catena</i>-Poly[(diaquastrontium)-bis{\m-5-[4-(1<i>H</i>-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       '\f and \w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0473P)^2^+1.6581P] where P=(Fo^2^+2Fc^2^)/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>2\s(I)
_cod_data_source_file            zs2191.cif
_cod_data_source_block           I
_cod_database_code               2234499
_cod_database_fobs_code          2234499