<i>catena</i>-Poly[[diaquastrontium]-bis(μ-2-bromobenzoato)-κ^2^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>']
Zhang, Bi-Song; Acta Crystallographica Section E 65 (2009) m1500–; doi:10.1107/S1600536809045395

data_2224115
_publ_section_title
<i>catena</i>-Poly[[diaquastrontium]-bis(\m-2-bromobenzoato)-\k^2^<i>O</i>,<i>O</i>':<i>O</i>';\k^3^<i>O</i>:<i>O</i>,<i>O</i>']
_journal_coeditor_code           BH2255
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1500
_journal_paper_doi               10.1107/S1600536809045395
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sr (C7 H4 Br O2)2 (H2 O)2]'
_chemical_formula_moiety         'C14 H12 Br2 O6 Sr'
_chemical_formula_sum            'C14 H12 Br2 O6 Sr'
_chemical_formula_weight         523.68
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaquastrontium]-bis(\m-2-bromobenzoato)-\
\k^2^<i>O</i>,<i>O</i>':<i>O</i>';\k^3^<i>O</i>:<i>O</i>,<i>O</i>']
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.740(4)
_cell_length_b                   11.669(2)
_cell_length_c                   8.0529(16)
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      3.26
_cell_volume                     1761.0(6)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0900
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12747
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    7.624
_exptl_absorpt_correction_T_max  0.309
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.155
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.776
_refine_ls_extinction_coef       0.0016(6)
_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   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0652P)^2^+1.8313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                1273
_reflns_number_total             1550
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2255.cif
_cod_data_source_block           I
_cod_original_cell_volume        1760.9(6)
_cod_database_code               2224115
_cod_database_fobs_code          2224115