#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013920.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2013920
loop_
_publ_author_name
'Naumova, Marina I.'
'Kuratieva, Natalia V.'
'Podberezskaya, Nina V.'
'Naumov, Dmitry Yu.'
_publ_section_title
;
 The alkali hypophosphites KH~2~PO~2~, RbH~2~PO~2~ and CsH~2~PO~2~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i53
_journal_page_last               i55
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'K H2 P O2'
_chemical_formula_moiety         'H2 O2 P , K'
_chemical_formula_structural     'K H2 P O2'
_chemical_formula_sum            'H2 K O2 P'
_chemical_formula_weight         104.09
_chemical_name_common            'Potassium hypophosphite'
_chemical_name_systematic
;
Potassium hypophosphite
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.205(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3131(10)
_cell_length_b                   7.2952(8)
_cell_length_c                   7.1814(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.68
_cell_measurement_theta_min      9.04
_cell_volume                     343.75(8)
_computing_cell_refinement       CD4CA0
_computing_data_collection       'CD4CA0 (Enraf-Nonius, 1989)'
_computing_data_reduction        'CADDAT (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       2\q/\q
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            606
_diffrn_reflns_theta_full        29.94
_diffrn_reflns_theta_max         29.94
_diffrn_reflns_theta_min         4.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_T_max  0.9025
_exptl_absorpt_correction_T_min  0.4205
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(CADDAT; Enraf-Nonius, 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.591
_refine_ls_extinction_coef       0.075(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0549P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                458
_reflns_number_total             500
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    bc1035.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2013920
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
K 0.5000 0.14284(7) 0.2500 0.0267(2) Uani d S 1 K
P 0.0000 0.17744(8) 0.2500 0.0257(2) Uani d S 1 P
H -0.119(4) 0.066(3) 0.112(4) 0.048(7) Uiso d . 1 H
O 0.1173(2) 0.28267(19) 0.16055(19) 0.0337(3) Uani d . 1 O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K 0.0290(3) 0.0334(3) 0.0221(3) 0.000 0.0153(2) 0.000
P 0.0310(4) 0.0282(3) 0.0240(3) 0.000 0.0178(3) 0.000
O 0.0364(7) 0.0429(7) 0.0331(6) 0.0012(5) 0.0256(6) 0.0044(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O K O . 7 82.73(4) ?
O K O . 8_556 88.89(3) ?
O K O . 2_655 136.86(6) ?
O K O 7 8_556 157.10(6) ?
O K O 7 2_655 88.89(3) ?
O K O 8_556 2_655 82.73(4) ?
O K O 7 3_545 85.67(4) ?
O K O 8_556 3_545 115.63(4) ?
O K O 2_655 3_545 91.00(2) ?
O K O . 3_545 130.07(5) ?
O K O 7 4_545 115.63(4) ?
O K O 8_556 4_545 85.67(4) ?
O K O 2_655 4_545 130.07(5) ?
O K O . 4_545 91.00(2) ?
O K O 3_545 4_545 51.90(5) ?
O P O . 2 118.04(11) yes
O P H . . 108.3(10) yes
O P H 2 . 109.8(11) yes
H P H . 2 101(2) yes
P O K . 7 126.87(7) ?
P O K . . 115.10(7) ?
K O K 7 . 97.27(4) ?
P O K . 3_455 95.03(6) ?
K O K 7 3_455 94.33(4) ?
K O K . 3_455 130.07(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K O . 2.7747(14) yes
K O 7 2.7368(13) yes
K O 8_556 2.7368(13) no
K O 2_655 2.7747(14) no
K O 3_545 2.9220(15) yes
K O 4_545 2.9220(15) no
P O . 1.4914(12) yes
P O 2 1.4914(12) no
P H . 1.28(3) yes
O K 7 2.7368(13) no
O K 3_455 2.9220(15) no