Tetraaquabis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')strontium 5,5'-diazenediylditetrazolide
Jiao, Bao-Juan; Ren, Yi-Xia; Zhu, Gang; Yan, Zhi-Jun; Liu, Fu-Rong; Acta Crystallographica Section E 66 (2010) m1375–m1376; doi:10.1107/S1600536810039115

data_2227717
_publ_section_title
;
 Tetraaquabis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')strontium
 5,5'-diazenediylditetrazolide
;
_journal_coeditor_code           JH2212
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1375
_journal_page_last               m1376
_journal_paper_doi               10.1107/S1600536810039115
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sr (C12 H8 N2)2 (H2 O)4] (C2 N10)'
_chemical_formula_moiety         'C24 H24 N4 O4 Sr 2+, C2 N10 2-'
_chemical_formula_sum            'C26 H24 N14 O4 Sr'
_chemical_formula_weight         684.21
_chemical_name_systematic
;
Tetraaquabis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')strontium
5,5'-diazenediylditetrazolide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 105.178(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.442(3)
_cell_length_b                   10.8974(17)
_cell_length_c                   16.189(3)
_cell_measurement_reflns_used    3217
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.89
_cell_measurement_theta_min      2.23
_cell_volume                     2969.7(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7165
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.875
_exptl_absorpt_correction_T_max  0.7290
_exptl_absorpt_correction_T_min  0.6515
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.372
_refine_ls_extinction_coef       0.0049(3)
_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   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0334P)^2^+1.6965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                2226
_reflns_number_total             2621
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2212.cif
_cod_data_source_block           I
_cod_original_cell_volume        2969.8(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227717
_cod_database_fobs_code          2227717