Poly[μ~2~-aqua-μ~4~-[1-(4-chlorophenyl)-4,4,4-trifluorobutane-1,3-dionato]-potassium]
Martins, João P.; Arranja, Cláudia C.; Sobral, Abílio J. F. N.; Ramos Silva, Manuela; Acta Crystallographica Section E 69 (2013) m422–m423; doi:10.1107/S1600536813017388

data_2238284
_publ_section_title
;
 Poly[\m~2~-aqua-\m~4~-[1-(4-chlorophenyl)-4,4,4-trifluorobutane-1,3-dionato]-potassium]
;
_journal_coeditor_code           WM2752
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m422
_journal_page_last               m423
_journal_paper_doi               10.1107/S1600536813017388
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[K (C10 H5 Cl F3 O2) (H2 O)]'
_chemical_formula_moiety         'C10 H5 Cl F3 O2, K, H2O'
_chemical_formula_sum            'C10 H7 Cl F3 K O3'
_chemical_formula_weight         306.71
_chemical_name_systematic
Poly[\m~2~-aqua-\m~4~-[1-(4-chlorophenyl)-4,4,4-trifluorobutane-1,3-dionato]-potassium]
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 98.752(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.164(2)
_cell_length_b                   8.0739(4)
_cell_length_c                   10.2696(5)
_cell_measurement_reflns_used    3474
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.9
_cell_measurement_theta_min      2.7
_cell_volume                     2471.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11396
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.79
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>;  Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0532P)^2^+0.5088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                1559
_reflns_number_total             2182
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2752.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2238284
_cod_database_fobs_code          2238284