Crystal structure of the deuterated heptahydrate of potassium phosphate, K~3~PO~4~·7D~2~O
Weil, Matthias; Stöger, Berthold; Acta Crystallographica Section E 76 (2020) 177–179; doi:10.1107/S2056989020000201

data_2243247
_publ_section_title
;
 Crystal structure of the deuterated heptahydrate of potassium phosphate,
 K~3~PO~4~&#x00B7;7D~2~O
;
_journal_coeditor_code           HB7876
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              177
_journal_page_last               179
_journal_paper_doi               10.1107/S2056989020000201
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_iupac          'K3 P O4 , 7D2 O'
_chemical_formula_moiety         'O4 P, 7(D2 O), 3(K)'
_chemical_formula_sum            'D14 K3 O11 P'
_chemical_formula_weight         352.5
_chemical_name_systematic
;
Potassium phosphate heptahydrate
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.727(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8325(7)
_cell_length_b                   9.3406(8)
_cell_length_c                   8.4471(7)
_cell_measurement_reflns_used    7382
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.63
_cell_measurement_theta_min      2.55
_cell_volume                     585.27(9)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2016)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
Jana2006 (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9464
_diffrn_reflns_theta_full        32.64
_diffrn_reflns_theta_max         32.64
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.9999
_exptl_crystal_description       rod
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.13
_refine_ls_abs_structure_details
;
2017  Friedel pairs used in the refinement
(Flack, 1983)
;
_refine_ls_abs_structure_Flack   0.004(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.03
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    1
_refine_ls_number_parameters     193
_refine_ls_number_reflns         4273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0156
_refine_ls_shift/su_max          0.0187
_refine_ls_shift/su_mean         0.0021
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0198
_refine_ls_wR_factor_ref         0.0201
_reflns_number_gt                4127
_reflns_number_total             4273
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            hb7876sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        585.28(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'D14 K3 O11 P1'
_cod_database_code               2243247
_cod_database_fobs_code 2243247