4,4'-Bipyridinediium triaquabis(pyridine-2,6-dicarboxylato)strontium(II) trihydrate
Soleimannejad, Janet; Aghabozorg, Hossein; Shabnam Hooshman; Adams, Harry; Acta Crystallographica Section E 63 (2007) m3089–m3090; doi:10.1107/S1600536807058722

data_2216806
_publ_section_title
;
 4,4'-Bipyridinediium
 triaquabis(pyridine-2,6-dicarboxylato)strontium(II) trihydrate
;
_journal_coeditor_code           SU2021
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3089
_journal_page_last               m3090
_journal_paper_doi               10.1107/S1600536807058722
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'(C10 H10 N2) [Sr (C7 H3 N O4)2 (H2 O)3], 3H2 O'
_chemical_formula_sum            'C24 H28 N4 O14 Sr'
_chemical_formula_weight         684.12
_chemical_name_systematic
;
4,4'-Bipyridindiium triaquabis(pyridine-2,6-dicarboxylato)strontium(II)
trihydrate
;
_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                104.1200(10)
_cell_angle_beta                 100.9750(10)
_cell_angle_gamma                95.9010(10)
_cell_formula_units_Z            2
_cell_length_a                   6.99940(10)
_cell_length_b                   11.6876(2)
_cell_length_c                   17.9748(3)
_cell_measurement_reflns_used    19317
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      2.39
_cell_volume                     1382.63(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32412
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.03
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.029
_exptl_absorpt_correction_T_max  0.7372
_exptl_absorpt_correction_T_min  0.4363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         11270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.5264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                10117
_reflns_number_total             11270
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2021.cif
_cod_data_source_block           I
_cod_database_code               2216806
_cod_database_fobs_code          2216806