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#$Date: 2021-02-11 14:23:41 +0200 (Thu, 11 Feb 2021) $
#$Revision: 261890 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/03/1560336.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_1560336
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 H6 N O6 P2'
_chemical_formula_weight         247.72
_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                   5.2576(2)
_cell_length_b                   5.2576(2)
_cell_length_c                   12.9113(4)
_cell_measurement_reflns_used    2681
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.22
_cell_measurement_theta_min      2.91
_cell_volume                     309.083(19)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EVALCCD (Duisenberg, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0335
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4617
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         34.990
_diffrn_reflns_theta_min         4.476
_exptl_absorpt_coefficient_mu    4.943
_exptl_absorpt_correction_T_max  908
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.662
_exptl_crystal_description       block
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details
;
 Flack x determined using 189 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(10)
_refine_ls_extinction_coef       0.051(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         522
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0329P)²+0.1567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0560
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_full    0.828
_reflns_Friedel_fraction_max     0.768
_reflns_number_gt                479
_reflns_number_total             522
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            NH4Ga.cif
_cod_data_source_block           2
_cod_original_cell_volume        309.08(3)
_cod_database_code               1560336
_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
Ga Ga 0.6667 0.3333 0.40771(3) 0.00834(18) Uani 1 6 d S T P . .
P1 P 0.3333 0.6667 0.52878(12) 0.0073(3) Uani 1 6 d DS T P . .
P2 P 1.0000 1.0000 0.35575(13) 0.0081(3) Uani 1 6 d DS T P . .
O2 O 0.8410(3) 0.6821(6) 0.3172(2) 0.0128(5) Uani 1 2 d S T P . .
O1 O 0.4944(4) 0.5056(4) 0.4991(2) 0.0165(6) Uani 1 2 d S T P . .
N1 N 0.3333 0.6667 0.2039(5) 0.0178(12) Uani 1 6 d DS T P . .
H2 H 1.0000 1.0000 0.459(5) 0.021 Uiso 1 6 d DS U P . .
H1 H 0.3333 0.6667 0.625(5) 0.021 Uiso 1 6 d DS U P . .
HN1 H 0.3333 0.6667 0.126(5) 0.021 Uiso 1 6 d DS U P . .
HN2 H 0.4985 0.7492 0.2211 0.021 Uiso 1 2 d DS U 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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
O1 Ga O1 87.58(14) . 4_665
O1 Ga O1 87.58(14) . 3_655
O1 Ga O1 87.58(14) 4_665 3_655
O1 Ga O2 179.39(14) . 4_665
O1 Ga O2 91.97(7) 4_665 4_665
O1 Ga O2 91.97(7) 3_655 4_665
O1 Ga O2 91.97(7) . 3_655
O1 Ga O2 179.39(14) 4_665 3_655
O1 Ga O2 91.97(7) 3_655 3_655
O2 Ga O2 88.47(11) 4_665 3_655
O1 Ga O2 91.97(7) . .
O1 Ga O2 91.97(7) 4_665 .
O1 Ga O2 179.39(14) 3_655 .
O2 Ga O2 88.46(11) 4_665 .
O2 Ga O2 88.46(11) 3_655 .
O1 P1 O1 113.85(11) 4_565 3_665
O1 P1 O1 113.85(11) 4_565 .
O1 P1 O1 113.85(11) 3_665 .
O2 P2 O2 109.98(11) 3_765 .
O2 P2 O2 109.97(11) 3_765 4_675
O2 P2 O2 109.97(11) . 4_675
P2 O2 Ga 124.69(17) . .
P1 O1 Ga 157.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga O1 1.963(3) .
Ga O1 1.963(3) 4_665
Ga O1 1.963(3) 3_655
Ga O2 1.971(3) 4_665
Ga O2 1.971(3) 3_655
Ga O2 1.971(3) .
P1 O1 1.516(3) 4_565
P1 O1 1.516(3) 3_665
P1 O1 1.516(3) .
P2 O2 1.531(3) 3_765
P2 O2 1.531(3) .
P2 O2 1.531(3) 4_675
