Poly[diaqua[3,5-bis(trifluoromethyl)pyrazolido]potassium]
Phan, Hien Ngoc; Lerner, Hans-Wolfram; Bolte, Michael; Acta Crystallographica Section E 66 (2010) m928–; doi:10.1107/S1600536810027133

data_2226835
_publ_section_title
;
 Poly[diaqua[3,5-bis(trifluoromethyl)pyrazolido]potassium]
;
_journal_coeditor_code           CV2744
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m928
_journal_paper_doi               10.1107/S1600536810027133
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[K (C5 H F6 N2) (H2 O)2]'
_chemical_formula_moiety         'C5 H5 F6 K N2 O2'
_chemical_formula_sum            'C5 H5 F6 K N2 O2'
_chemical_formula_weight         278.21
_chemical_name_systematic
;
Poly[diaqua[3,5-bis(trifluoromethyl)pyrazolido]potassium]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.756(8)
_cell_angle_beta                 78.178(8)
_cell_angle_gamma                88.758(8)
_cell_formula_units_Z            4
_cell_length_a                   9.7453(9)
_cell_length_b                   9.8179(10)
_cell_length_c                   12.5243(14)
_cell_measurement_reflns_used    10340
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      3.6
_cell_volume                     1083.5(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics
'XP (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11313
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.61
_diffrn_reflns_theta_min         3.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.8146
_exptl_absorpt_correction_T_min  0.8021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2009; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         4027
_refine_ls_number_restraints     704
_refine_ls_restrained_S_all      1.307
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0432P)^2^+1.5007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                3316
_reflns_number_total             4027
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2744.cif
_cod_data_source_block           I
_cod_original_cell_volume        1083.53(19)
_cod_database_code               2226835
_cod_database_fobs_code          2226835