Crystal structure of bis(4,4'-bipyridinium) bis(imidazolium) hexanitratostrontium(II) bis(imidazolate) — imidazole — water (1:2:1), [C10H10N2]2[C3H5N2]2[Sr(NO3)6][C3H3N2]2 · 2C3H4N2 · H2O
Wenyan Bi; Li Guanghua; Qing Xue; Yu Huo; Gaopeng Wang; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 121–; doi:

data_8103104
_publ_section_title
;
 Crystal structure of bis(4,4'-bipyridinium) bis(imidazolium)
 hexanitratostrontium(II) bis(imidazolate) --- imidazole --- water
 (1:2:1), [C10H10N2]2[C3H5N2]2[Sr(NO3)6][C3H3N2]2 &#x00B7; 2C3H4N2
 &#x00B7; H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              121
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety
;
N6 O18 Sr, 2(C10 H10 N2), 2(C3 H5 N2), 2(C3 H4 N2), 2(C3 H3 N2), (H2 O)
;
_chemical_formula_sum            'C38 H46 N22 O19 Sr'
_chemical_formula_weight         1202.59
_chemical_name_systematic
;
N6O18Sr.2(C10H10N2).2(C3H5N2).2(C3H4N2).2(C3H3N2).(H2O)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.267(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9570(14)
_cell_length_b                   13.055(2)
_cell_length_c                   23.670(3)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      1.56
_cell_volume                     2596.5(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16442
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6247
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0437
_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/[\s^2^(Fo^2^)+(0.0606P)^2^+0.1594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                4608
_reflns_number_total             6247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3301.cff
_cod_data_source_block           z
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               8103104