<i>O</i>-Pivaloyl diphenylselenophosphinate
Cholewinski, Grzegorz; Chojnacki, Jaroslaw; Pikies, Jerzy; Rachon, Janusz; Acta Crystallographica Section E 65 (2009) o853–o854; doi:10.1107/S1600536809009295

data_2221336
_publ_section_title
;
 <i>O</i>-Pivaloyl diphenylselenophosphinate
;
_journal_coeditor_code           EZ2163
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o853
_journal_page_last               o854
_journal_paper_doi               10.1107/S1600536809009295
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C17 H19 O2 P Se'
_chemical_formula_moiety         'C17 H19 O2 P Se'
_chemical_formula_sum            'C17 H19 O2 P Se'
_chemical_formula_weight         365.25
_chemical_melting_point          337(2)
_chemical_name_systematic
;
<i>O</i>-pivaloyl diphenylselenophosphinate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.618(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6212(5)
_cell_length_b                   10.3914(5)
_cell_length_c                   17.1087(9)
_cell_measurement_reflns_used    5361
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.3566
_cell_measurement_theta_min      1.9562
_cell_volume                     1686.45(15)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '4-axis \k geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction KM-4-CCD'
_diffrn_measurement_method       '\w scans (0.75\% width)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Mo K\a radiation'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12450
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         2.3
_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_T_max  0.7601
_exptl_absorpt_correction_T_min  0.5879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.179
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0979P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                2596
_reflns_number_total             3674
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2163.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221336
_cod_database_fobs_code          2221336