<i>rac</i>-Ethyl(phenyl)phosphinic acid
Burrow, Robert A.; da Silva, Rubia M. Siqueira; Acta Crystallographica Section E 68 (2012) o3488–; doi:10.1107/S160053681204812X

data_2237043
_publ_section_title
;
 <i>rac</i>-Ethyl(phenyl)phosphinic acid
;
_journal_coeditor_code           SU2532
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3488
_journal_paper_doi               10.1107/S160053681204812X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C8 H11 O2 P'
_chemical_formula_moiety         'C8 H11 O2 P'
_chemical_formula_sum            'C8 H11 O2 P'
_chemical_formula_weight         170.14
_chemical_melting_point_gt       336
_chemical_melting_point_lt       341
_chemical_name_common            'Rubia: RS087:PhPEtO2H'
_chemical_name_systematic
;
<i>rac</i>-Ethyl(phenyl)phosphinic acid
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.5314(16)
_cell_length_b                   8.0328(9)
_cell_length_c                   15.922(2)
_cell_measurement_reflns_used    2263
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      26.4776
_cell_measurement_theta_min      2.5584
_cell_volume                     1730.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 Kappa APEXII'
_diffrn_measurement_method       '0.5 \% \w & \f scans'
_diffrn_radiation_monochromator  'graphite crystal'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14069
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0525P)^2^+0.0622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                1499
_reflns_number_total             2650
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2532.cif
_cod_data_source_block           I
_cod_database_code               2237043
_cod_database_fobs_code          2237043