Poly[diaqua(μ~5~-pyridine-3,5-dicarboxylato)strontium]
Li, Dan; Duan, Chaowen; Acta Crystallographica Section E 68 (2012) m835–; doi:10.1107/S1600536812023379

data_2235287
_publ_section_title
;
 Poly[diaqua(\m~5~-pyridine-3,5-dicarboxylato)strontium]
;
_journal_coeditor_code           WM2630
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m835
_journal_paper_doi               10.1107/S1600536812023379
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Sr (C7 H3 N O4) (H2 O)2]'
_chemical_formula_moiety         'C7 H7 N O6 Sr'
_chemical_formula_sum            'C7 H7 N O6 Sr'
_chemical_formula_weight         288.76
_chemical_name_systematic
;
Poly[diaqua(\m~5~-pyridine-3,5-dicarboxylato)strontium]
;
_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                88.620(2)
_cell_angle_beta                 71.270(2)
_cell_angle_gamma                72.030(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9098(4)
_cell_length_b                   8.0028(4)
_cell_length_c                   8.0864(5)
_cell_measurement_reflns_used    3510
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.267
_cell_measurement_theta_min      2.664
_cell_volume                     459.52(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8322
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    5.875
_exptl_absorpt_correction_T_max  0.4533
_exptl_absorpt_correction_T_min  0.2717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0172
_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^)+(0.0269P)^2^+0.1887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0464
_reflns_number_gt                2226
_reflns_number_total             2305
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2630.cif
_cod_data_source_block           I
_cod_database_code               2235287
_cod_database_fobs_code          2235287