Polymeric diaquatetrakis(μ-1,2-benzenedicarboxylato)di-μ-nitrato-pentastrontium(II)
Stein, Irena; Ruschewitz, Uwe; Acta Crystallographica Section E 61 (2005) m141–m143; doi:10.1107/S1600536804032805

data_2204930
_publ_section_title
;
 Polymeric
 diaquatetrakis(\m-1,2-benzenedicarboxylato)di-\m-nitrato-pentastrontium(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m141
_journal_page_last               m143
_journal_paper_doi               10.1107/S1600536804032805
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Sr5 (C8 H4 O4)4 (N O3)2 (H2 O)2]'
_chemical_formula_moiety         'C32 H20 N2 O24 Sr5'
_chemical_formula_sum            'C32 H20 N2 O24 Sr5'
_chemical_formula_weight         1254.60
_chemical_name_systematic
;
diaquatetrakis(\m-1,2-benzenedicarboxylato)di-\m-nitrato-pentastrontium(II)
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                91.557(12)
_cell_angle_beta                 91.519(12)
_cell_angle_gamma                104.011(12)
_cell_formula_units_Z            1
_cell_length_a                   7.0624(11)
_cell_length_b                   10.3895(16)
_cell_length_c                   12.7945(19)
_cell_measurement_reflns_used    9407
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      1.1
_cell_volume                     910.0(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       '\w and \f'
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13318
_diffrn_reflns_theta_full        29.68
_diffrn_reflns_theta_max         29.68
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.385
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;[X-RED (Stoe & Cie, 2001), after optimizing the crystal shape using
X-SHAPE (Stoe & Cie, 1999)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'trigonal plate'
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.883
_refine_ls_extinction_coef       0.0106(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0486P)^2^+0.2372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                3779
_reflns_number_total             5061
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc6011.cif
_cod_data_source_block           I
_cod_database_code               2204930
_cod_database_fobs_code          2204930