<i>catena</i>-Poly[[[diaqua(2-fluorobenzoato-κ^2^<i>O</i>,<i>O</i>')strontium]-μ~3~-2-fluorobenzoato-κ^5^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>',<i>F</i>] monohydrate]
Jin, Zhu-Nian; Acta Crystallographica Section E 67 (2011) m440–; doi:10.1107/S1600536811008397

data_2229696
_publ_section_title
;
 <i>catena</i>-Poly[[[diaqua(2-fluorobenzoato-\k^2^<i>O</i>,<i>O</i>')strontium]-\m~3~-2-fluorobenzoato-\k^5^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>',<i>F</i>]
 monohydrate]
;
_journal_coeditor_code           HY2410
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m440
_journal_paper_doi               10.1107/S1600536811008397
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sr (C7 H4 F O2)2 (H2 O)2 ], H2 O'
_chemical_formula_moiety         'C14 H12 F2 O6 Sr, H2 O'
_chemical_formula_sum            'C14 H14 F2 O7 Sr'
_chemical_formula_weight         419.87
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaqua(2-fluorobenzoato-
\k^2^<i>O</i>,<i>O</i>')strontium]-\m~3~-2-fluorobenzoato-
\k^5^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>',<i>F</i>] monohydrate]
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.515(3)
_cell_length_b                   6.8232(14)
_cell_length_c                   19.489(4)
_cell_measurement_reflns_used    2912
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.16
_cell_volume                     1660.7(6)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_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      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         'rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12414
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    3.300
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.680
_refine_ls_extinction_coef       0.0066(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   1.279
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.279
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0000P)^2^+5.2938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                2351
_reflns_number_total             2912
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2410.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229696
_cod_database_fobs_code          2229696