#------------------------------------------------------------------------------
#$Date: 2021-02-11 14:22:18 +0200 (Thu, 11 Feb 2021) $
#$Revision: 261889 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/03/1560335.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1560335
loop_
_publ_author_name
'Hamchaoui, Farida'
'Alonzo, Véronique'
'Marlart, Isabelle'
'Auguste, Sandy'
'Galven, Cyrille'
'Rebbah, Houria'
'Le Fur, Eric'
_publ_section_title
;
 Hydrothermal synthesis, structural and thermal characterizations of three
 open-framework gallium phosphites
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              8
_journal_page_last               12
_journal_paper_doi               10.1016/j.jssc.2017.07.030
_journal_volume                  255
_journal_year                    2017
_chemical_formula_sum            'Ga H2 K O6 P2'
_chemical_formula_weight         268.78
_space_group_crystal_system      hexagonal
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.2567(2)
_cell_length_b                   5.2567(2)
_cell_length_c                   12.2582(3)
_cell_measurement_reflns_used    7302
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.11
_cell_measurement_theta_min      2.91
_cell_volume                     293.348(17)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6120
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         41.878
_diffrn_reflns_theta_min         4.477
_exptl_absorpt_coefficient_mu    5.908
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.043
_exptl_crystal_description       block
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details
;
 Flack x determined using 256 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.064(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         745
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.799
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0241P)²+0.6653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0522
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_full    0.888
_reflns_Friedel_fraction_max     0.778
_reflns_number_gt                644
_reflns_number_total             745
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            KGa.cif
_cod_data_source_block           1
_cod_original_cell_volume        293.35(2)
_cod_database_code               1560335
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z+1/2'
'y, -x+y, z+1/2'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z+1/2'
'-x, -x+y, z+1/2'
'x-y, -y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K -0.6667 -0.3333 -0.44386(10) 0.0184(3) Uani 1 6 d S T P . .
Ga Ga -1.3333 -0.6667 -0.64783(5) 0.00888(10) Uani 1 6 d S T P . .
P1 P -1.0000 0.0000 -0.59374(12) 0.0085(2) Uani 1 6 d S T P . .
H1 H -1.0000 0.0000 -0.716(8) 0.010 Uiso 1 6 d S U P . .
P2 P -0.6667 -0.3333 -0.77606(9) 0.0076(2) Uani 1 6 d S T P . .
H2 H -0.6667 -0.3333 -0.875(8) 0.009 Uiso 1 6 d S U P . .
O1 O -1.1590(2) 0.1590(2) -0.55294(18) 0.0138(4) Uani 1 2 d S T P . .
O2 O -0.9883(6) -0.4941(3) -0.7444(2) 0.0164(4) Uani 1 2 d S T P . .
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'
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'
Ga Ga 0.2307 1.6083 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 K1 O2 55.83(9) 5_565 2_345
O2 K1 O2 55.83(8) 5_565 6_545
O2 K1 O2 55.83(8) 2_345 6_545
O2 K1 O1 111.63(4) 5_565 3_465
O2 K1 O1 88.32(6) 2_345 3_465
O2 K1 O1 143.60(6) 6_545 3_465
O2 K1 O1 88.32(6) 5_565 4_345
O2 K1 O1 111.63(4) 2_345 4_345
O2 K1 O1 143.60(6) 6_545 4_345
O1 K1 O1 50.31(9) 3_465 4_345
O2 K1 O1 143.60(6) 5_565 1_545
O2 K1 O1 88.32(6) 2_345 1_545
O2 K1 O1 111.63(4) 6_545 1_545
O1 K1 O1 55.55(9) 3_465 1_545
O1 K1 O1 101.06(5) 4_345 1_545
O2 K1 O1 88.32(6) 5_565 1_655
O2 K1 O1 143.60(6) 2_345 1_655
O2 K1 O1 111.63(4) 6_545 1_655
O1 K1 O1 101.06(5) 3_465 1_655
O1 K1 O1 55.55(9) 4_345 1_655
O1 K1 O1 126.01(9) 1_545 1_655
O2 K1 O1 143.60(6) 5_565 4_335
O2 K1 O1 111.63(4) 2_345 4_335
O2 K1 O1 88.31(6) 6_545 4_335
O1 K1 O1 101.06(5) 3_465 4_335
O1 K1 O1 126.01(9) 4_345 4_335
O1 K1 O1 50.31(9) 1_545 4_335
O1 K1 O1 101.06(5) 1_655 4_335
O2 K1 O1 111.63(4) 5_565 3_565
O2 K1 O1 143.60(6) 2_345 3_565
O2 K1 O1 88.31(6) 6_545 3_565
O1 K1 O1 126.01(9) 3_465 3_565
O1 K1 O1 101.06(5) 4_345 3_565
O1 K1 O1 101.06(5) 1_545 3_565
O1 K1 O1 50.31(9) 1_655 3_565
O1 K1 O1 55.55(9) 4_335 3_565
O2 K1 P1 101.80(4) 5_565 .
O2 K1 P1 101.80(4) 2_345 .
O2 K1 P1 153.91(6) 6_545 .
O1 K1 P1 25.18(4) 3_465 .
O1 K1 P1 25.18(4) 4_345 .
O1 K1 P1 77.61(5) 1_545 .
O1 K1 P1 77.61(5) 1_655 .
O1 K1 P1 114.54(5) 4_335 .
O1 K1 P1 114.54(5) 3_565 .
O2 K1 P1 153.91(6) 5_565 1_545
O2 K1 P1 101.80(4) 2_345 1_545
O2 K1 P1 101.80(4) 6_545 1_545
O1 K1 P1 77.61(5) 3_465 1_545
O1 K1 P1 114.54(5) 4_345 1_545
O1 K1 P1 25.18(4) 1_545 1_545
O1 K1 P1 114.54(5) 1_655 1_545
O1 K1 P1 25.18(4) 4_335 1_545
O1 K1 P1 77.61(5) 3_565 1_545
P1 K1 P1 95.61(3) . 1_545
O2 K1 P1 101.80(4) 5_565 1_655
O2 K1 P1 153.91(6) 2_345 1_655
O2 K1 P1 101.80(4) 6_545 1_655
O1 K1 P1 114.54(5) 3_465 1_655
O1 K1 P1 77.61(5) 4_345 1_655
O1 K1 P1 114.54(5) 1_545 1_655
O1 K1 P1 25.18(4) 1_655 1_655
O1 K1 P1 77.61(5) 4_335 1_655
O1 K1 P1 25.18(4) 3_565 1_655
P1 K1 P1 95.61(3) . 1_655
P1 K1 P1 95.61(3) 1_545 1_655
O2 Ga O2 87.51(12) . 4_335
O2 Ga O2 87.51(12) . 3_355
O2 Ga O2 87.51(12) 4_335 3_355
O2 Ga O1 91.94(6) . 3_465
O2 Ga O1 179.23(12) 4_335 3_465
O2 Ga O1 91.94(6) 3_355 3_465
O2 Ga O1 179.23(13) . 4_235
O2 Ga O1 91.94(6) 4_335 4_235
O2 Ga O1 91.94(6) 3_355 4_235
O1 Ga O1 88.61(10) 3_465 4_235
O2 Ga O1 91.94(6) . 1_545
O2 Ga O1 91.94(6) 4_335 1_545
O2 Ga O1 179.23(12) 3_355 1_545
O1 Ga O1 88.61(10) 3_465 1_545
O1 Ga O1 88.61(10) 4_235 1_545
O2 Ga K1 52.99(8) . 2_344
O2 Ga K1 52.99(8) 4_335 2_344
O2 Ga K1 52.99(8) 3_355 2_344
O1 Ga K1 126.24(7) 3_465 2_344
O1 Ga K1 126.24(7) 4_235 2_344
O1 Ga K1 126.24(7) 1_545 2_344
O2 Ga K1 133.70(3) . 1_455
O2 Ga K1 133.70(3) 4_335 1_455
O2 Ga K1 76.49(8) 3_355 1_455
O1 Ga K1 46.60(3) 3_465 1_455
O1 Ga K1 46.60(3) 4_235 1_455
O1 Ga K1 104.28(7) 1_545 1_455
K1 Ga K1 129.482(15) 2_344 1_455
O2 Ga K1 133.70(3) . 1_445
O2 Ga K1 76.49(8) 4_335 1_445
O2 Ga K1 133.70(3) 3_355 1_445
O1 Ga K1 104.28(7) 3_465 1_445
O1 Ga K1 46.60(3) 4_235 1_445
O1 Ga K1 46.60(3) 1_545 1_445
K1 Ga K1 129.483(15) 2_344 1_445
K1 Ga K1 83.89(2) 1_455 1_445
O2 Ga K1 76.49(8) . .
O2 Ga K1 133.70(3) 4_335 .
O2 Ga K1 133.70(3) 3_355 .
O1 Ga K1 46.59(3) 3_465 .
O1 Ga K1 104.28(7) 4_235 .
O1 Ga K1 46.60(3) 1_545 .
K1 Ga K1 129.483(15) 2_344 .
K1 Ga K1 83.89(2) 1_455 .
K1 Ga K1 83.89(2) 1_445 .
O1 P1 O1 109.88(10) . 4_345
O1 P1 O1 109.88(10) . 3_465
O1 P1 O1 109.88(10) 4_345 3_465
O1 P1 K1 55.01(4) . 1_565
O1 P1 K1 55.01(4) 4_345 1_565
O1 P1 K1 129.75(11) 3_465 1_565
O1 P1 K1 55.01(4) . 1_455
O1 P1 K1 129.75(11) 4_345 1_455
O1 P1 K1 55.01(4) 3_465 1_455
K1 P1 K1 95.61(3) 1_565 1_455
O1 P1 K1 129.75(11) . .
O1 P1 K1 55.01(4) 4_345 .
O1 P1 K1 55.01(4) 3_465 .
K1 P1 K1 95.61(3) 1_565 .
K1 P1 K1 95.61(3) 1_455 .
O2 P2 O2 113.68(10) 4_445 3_455
O2 P2 O2 113.68(9) 4_445 .
O2 P2 O2 113.68(10) 3_455 .
O2 P2 K1 122.94(6) 4_445 2_444
O2 P2 K1 48.96(11) 3_455 2_444
O2 P2 K1 122.94(6) . 2_444
O2 P2 K1 122.94(6) 4_445 2_344
O2 P2 K1 122.94(6) 3_455 2_344
O2 P2 K1 48.96(11) . 2_344
K1 P2 K1 91.60(3) 2_444 2_344
O2 P2 K1 48.96(11) 4_445 2_454
O2 P2 K1 122.94(6) 3_455 2_454
O2 P2 K1 122.94(6) . 2_454
K1 P2 K1 91.60(3) 2_444 2_454
K1 P2 K1 91.59(3) 2_344 2_454
P1 O1 Ga 124.70(14) . 1_565
P1 O1 K1 99.81(6) . 1_565
Ga O1 K1 104.41(5) 1_565 1_565
P1 O1 K1 99.81(6) . 1_455
Ga O1 K1 104.41(5) 1_565 1_455
K1 O1 K1 126.01(9) 1_565 1_455
P2 O2 Ga 157.82(19) . .
P2 O2 K1 107.89(14) . 2_344
Ga O2 K1 94.29(10) . 2_344
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O2 2.906(3) 5_565
K1 O2 2.906(3) 2_345
K1 O2 2.906(3) 6_545
K1 O1 2.9497(12) 3_465
K1 O1 2.9497(11) 4_345
K1 O1 2.9497(12) 1_545
K1 O1 2.9497(12) 1_655
K1 O1 2.9497(12) 4_335
K1 O1 2.9497(12) 3_565
K1 P1 3.5477(10) .
K1 P1 3.5477(10) 1_545
K1 P1 3.5477(10) 1_655
Ga O2 1.967(3) .
Ga O2 1.967(3) 4_335
Ga O2 1.967(3) 3_355
Ga O1 1.968(2) 3_465
Ga O1 1.968(2) 4_235
Ga O1 1.968(2) 1_545
Ga K1 3.6288(13) 2_344
Ga K1 3.9322(8) 1_455
Ga K1 3.9322(8) 1_445
P1 O1 1.532(2) .
P1 O1 1.532(2) 4_345
P1 O1 1.532(2) 3_465
P1 K1 3.5477(10) 1_565
P1 K1 3.5477(10) 1_455
P2 O2 1.515(3) 4_445
P2 O2 1.515(3) 3_455
P2 O2 1.515(3) .
P2 K1 3.6664(9) 2_444
P2 K1 3.6664(10) 2_344
P2 K1 3.6664(10) 2_454
O1 Ga 1.968(2) 1_565
O1 K1 2.9497(12) 1_565
O1 K1 2.9497(12) 1_455
O2 K1 2.906(3) 2_344
