<i>catena</i>-Poly[(diaquastrontium)-bis(μ-2-methyl-3,5-dinitrobenzoato)]
Danish, Muhammad; Tahir, M. Nawaz; Ahmad, Nazir; Nisa, Mehwish; Saleem, Iram; Acta Crystallographica Section E 67 (2011) m1302–; doi:10.1107/S1600536811033769

data_2231459
_publ_section_title
;
 <i>catena</i>-Poly[(diaquastrontium)-bis(\m-2-methyl-3,5-dinitrobenzoato)]
;
_journal_coeditor_code           DN2710
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1302
_journal_paper_doi               10.1107/S1600536811033769
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sr (C8 H5 N2 O6)2 (H2 O)2]'
_chemical_formula_moiety         'C16 H14 N4 O14 Sr'
_chemical_formula_sum            'C16 H14 N4 O14 Sr'
_chemical_formula_weight         573.93
_chemical_name_systematic
;
<i>catena</i>-Poly[(diaquastrontium)-bis(\m-2-methyl-3,5-dinitrobenzoato)]
;
_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                93.805(2)
_cell_angle_beta                 104.5660(10)
_cell_angle_gamma                98.9710(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0901(3)
_cell_length_b                   11.2278(4)
_cell_length_c                   12.1356(4)
_cell_measurement_reflns_used    3510
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.40
_cell_volume                     1047.40(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.10
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker KAPPA APEXII CCD'
_diffrn_measurement_method       \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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15464
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.659
_exptl_absorpt_correction_T_max  0.555
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         3772
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0257P)^2^+0.5290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                3510
_reflns_number_total             3772
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2710.cif
_cod_data_source_block           I
_cod_database_code               2231459
_cod_database_fobs_code          2231459