Dipotassium hydrogencarbonate fluoride monohydrate
Kahlenberg, Volker; Schwaier, Timo; Acta Crystallographica Section E 69 (2013) i20–; doi:10.1107/S1600536813006041

data_2237730
_publ_section_title
;
 Dipotassium hydrogencarbonate fluoride monohydrate
;
_journal_coeditor_code           WM2728
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i20
_journal_paper_doi               10.1107/S1600536813006041
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'K2 (H C O3) F, H2 O'
_chemical_formula_moiety         '2(K +), H C O3 -, F -, H2 O'
_chemical_formula_sum            'C H3 F K2 O4'
_chemical_formula_weight         176.24
_chemical_name_systematic
;
Dipotassium hydrogen carbonate fluoride monohydrate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.121(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.4228(4)
_cell_length_b                   7.1572(6)
_cell_length_c                   7.4539(7)
_cell_measurement_reflns_used    538
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.4767
_cell_measurement_theta_min      2.825
_cell_volume                     279.28(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics    'ATOMS for Windows (Dowty, 2011)'
_computing_publication_material  'publCIF (Westrip, 2010);'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.3575
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini ultra)'
_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  0.0266
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1008
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.94578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             176
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         551
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.07
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                475
_reflns_number_total             551
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2728.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2237730
_cod_database_fobs_code          2237730