Trimethylphosphine oxide dihydrate
Urlep, Matic; Cerkovnik, Janez; Lozinšek, Matic; IUCrData 8 (2023) x230314–; doi:10.1107/S2414314623003140

data_1568866
_publ_section_title
;
 Trimethylphosphine oxide dihydrate
;
_journal_coeditor_code           HB4428
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x230314
_journal_paper_doi               10.1107/S2414314623003140
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C3 H9 O P, 2H2 O'
_chemical_formula_moiety         'C3 H9 O P, 2(H2 O)'
_chemical_formula_sum            'C3 H13 O3 P'
_chemical_formula_weight         128.10
_chemical_name_common
;
Trimethylphosphine oxide dihydrate
;
_chemical_name_systematic
;
(Dimethylphosphoryl)methane dihydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.33514(8)
_cell_length_b                   11.39118(9)
_cell_length_c                   13.23961(11)
_cell_measurement_reflns_used    18569
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.3800
_cell_measurement_theta_min      3.3010
_cell_volume                     1407.88(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009), DIAMOND (Brandenburg,
2005)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009), publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2466
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0076
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.512
_diffrn_reflns_theta_min         6.985
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.881
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.299
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysalisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.704
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.131
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.237
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.4017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                1417
_reflns_number_total             1451
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4428.cif
_cod_data_source_block           I
_cod_database_code               1568866
_shelx_estimated_absorpt_t_min   0.236
_shelx_estimated_absorpt_t_max   0.704
_shelx_hkl_checksum              62942
_shelx_res_checksum              48743