A novel alkaline earth strontium(II) coordination polymer: poly[hexaaquatetrakis(μ~5~-pyridine-2,6-dicarboxylato)bis(μ~4~-pyridine-2,6-dicarboxylato)(μ~7~-sulfato)heptastrontium(II)]
Zhang, Wei; Qi, Shu-Guang; Feng, Yu-Quan; Acta Crystallographica Section C 70 (2014) 584–587; doi:10.1107/S205322961401002X

data_2019560
_publ_section_title
;
 A novel alkaline earth strontium(II) coordination polymer:
 poly[hexaaquatetrakis(\m~5~-pyridine-2,6-dicarboxylato)bis(\m~4~-pyridine-2,6-dicarboxylato)(\m~7~-sulfato)heptastrontium(II)]
;
_journal_coeditor_code           WQ3061
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              584
_journal_page_last               587
_journal_paper_doi               10.1107/S205322961401002X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Sr7 (C7 H3 N O4)6 (S O4) (H2 O)6]'
_chemical_formula_moiety         'C42 H30 N6 O34 S Sr7'
_chemical_formula_sum            'C42 H30 N6 O34 S Sr7'
_chemical_formula_weight         1808.12
_chemical_name_systematic
Poly[hexaaquatetrakis(\m~5~-pyridine-2,6-dicarboxylato)bis(\m~4~-pyridine-2,6-dicarboxylato)(\m~7~-sulfato)heptastrontium(II)]
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.628(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.820(6)
_cell_length_b                   10.690(6)
_cell_length_c                   22.803(12)
_cell_measurement_reflns_used    2084
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      2.71
_cell_volume                     2629(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0893
_diffrn_reflns_av_sigmaI/netI    0.1047
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13023
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    7.201
_exptl_absorpt_correction_T_max  0.3920
_exptl_absorpt_correction_T_min  0.2768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.072
_refine_diff_density_min         -1.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         4606
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0286P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                3109
_reflns_number_total             4606
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3061sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019560.cif.'
_cod_original_sg_symbol_Hall     -P2yc
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2019560
_cod_database_fobs_code          2019560