Poly[[diaquabis[μ-2-(4-fluorophenoxy)acetato-κ^2^<i>O</i>^1^:<i>O</i>^1'^]magnesium] 0.4-hydrate]
Smith, Graham; Acta Crystallographica Section E 68 (2012) m1178–; doi:10.1107/S1600536812035246

data_2236436
_publ_section_title
;
 Poly[[diaquabis[\m-2-(4-fluorophenoxy)acetato-\k^2^<i>O</i>^1^:<i>O</i>^1'^]magnesium]
 0.4-hydrate]
;
_journal_coeditor_code           LH5512
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1178
_journal_paper_doi               10.1107/S1600536812035246
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mg (C8 H6 F O3)2 (H2 O)2], 0.4H2 O'
_chemical_formula_moiety         'C16 H16 F2 Mg O8, 0.4(H2 O)'
_chemical_formula_sum            'C16 H16.8 F2 Mg O8.4'
_chemical_formula_weight         405.80
_chemical_name_common            'magnesium p-fluorophenoxyacetate dihydrate'
_chemical_name_systematic
;
Poly[[diaquabis[\m-2-(4-fluorophenoxy)acetato-
\k^2^<i>O</i>^1^:<i>O</i>^1'^]magnesium] 0.4-hydrate]
;
_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                 95.118(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.2526(9)
_cell_length_b                   6.8899(3)
_cell_length_c                   7.5474(3)
_cell_measurement_reflns_used    1476
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.89
_cell_measurement_theta_min      3.18
_cell_volume                     893.57(7)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 1999)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 16.077
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-S CCD-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5825
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0424P)^2^+0.3930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                1400
_reflns_number_total             1762
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5512.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H16.80 F2 Mg O8.40'
_cod_database_code               2236436
_cod_database_fobs_code          2236436