A new three-dimensional coordination polymer of Sr^II^ based on dipicolinic acid, with different coordination environments for Sr^II^
Soleimannejad, Janet; Derikvand, Zohreh; Koleiae, Farzaneh; Acta Crystallographica Section C 70 (2014) 613–616; doi:10.1107/S2053229614009668

data_2019565
_publ_section_title
;
 A new three-dimensional coordination polymer of Sr^II^ based on
 dipicolinic acid, with different coordination environments for Sr^II^
;
_journal_coeditor_code           OV3048
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              613
_journal_page_last               616
_journal_paper_doi               10.1107/S2053229614009668
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Sr3 (C7 H3 N1 O4)2 (C7 H4 N1 O4)2 (H2 O1)2] , 2H2 O'
_chemical_formula_moiety         'C28 H18 N4 O18 Sr3, 2(H2 O)'
_chemical_formula_sum            'C28 H22 N4 O20 Sr3'
_chemical_formula_weight         997.36
_chemical_name_systematic
'Poly[[diaquabis(\m~3~-2-carboxypyridine-2-carboxylato)bis(\m~4~-pyridine-2,6-dicarboxylato)tristrontium(II)] dihydrate]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.4690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3733(5)
_cell_length_b                   9.1936(4)
_cell_length_c                   18.4182(8)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.49
_cell_volume                     1700.80(13)
_computing_cell_refinement       'SMART (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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21356
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    4.782
_exptl_absorpt_correction_T_max  0.2779
_exptl_absorpt_correction_T_min  0.2329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.402
_refine_ls_extinction_coef       0.0174(5)
_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   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0227
_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^)+(0.0302P)^2^+1.4191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                3572
_reflns_number_total             3839
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3048sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019565.cif.'
_cod_original_cell_volume        1700.79(13)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019565