Tris(2-methoxyphenyl)phosphine selenide
Raymundo, Melina; Padgett, Clifford W.; Lynch, Will E.; IUCrData 2 (2017) x170009–; doi:10.1107/S2414314617000098

data_1545021
_publ_section_title
;
 Tris(2-methoxyphenyl)phosphine selenide
;
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x170009
_journal_paper_doi               10.1107/S2414314617000098
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C21 H21 O3 P Se'
_chemical_formula_moiety         'C21 H21 O3 P Se'
_chemical_formula_sum            'C21 H21 O3 P Se'
_chemical_formula_weight         431.31
_chemical_name_systematic
;
Tris(2-methoxyphenyl)phosphine selenide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.414(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.351(4)
_cell_length_b                   27.156(14)
_cell_length_c                   8.545(4)
_cell_measurement_reflns_used    5181
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.40
_cell_volume                     1911.7(16)
_computing_cell_refinement
;
<i>CrystalClear SM Expert</i> (Rigaku, 2011)
;
_computing_data_collection
;
<i>CrystalClear SM Expert</i> (Rigaku, 2011)
;
_computing_data_reduction
;
<i>CrystalClear SM Expert</i> (Rigaku, 2011)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 6.827
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB mini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4389
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.530
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.066
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0251P)^2^+1.2505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                3819
_reflns_number_total             4389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk4010sup1.cif
_cod_data_source_block           I
_cod_database_code               1545021
_cod_database_fobs_code          1545021
_shelx_estimated_absorpt_t_min   0.492
_shelx_estimated_absorpt_t_max   0.747