Diethyl [(2,5-diiodo-4-methylphenyl)methyl]phosphonate
Schollmeyer, Dieter; Sadovski, Oleg; Detert, Heiner; IUCrData 6 (2021) x210654–; doi:10.1107/S2414314621006544

data_1563818
_publ_section_title
;
 Diethyl [(2,5-diiodo-4-methylphenyl)methyl]phosphonate
;
_journal_coeditor_code           BT4116
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x210654
_journal_paper_doi               10.1107/S2414314621006544
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'C12 H17 I2 O3 P'
_chemical_formula_moiety         'C12 H17 I2 O3 P'
_chemical_formula_sum            'C12 H17 I2 O3 P'
_chemical_formula_weight         494.02
_chemical_name_systematic
;
Diethyl [(2,5-diiodo-4-methylphenyl)methyl]phosphonate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                89.070(7)
_cell_angle_beta                 80.799(6)
_cell_angle_gamma                71.451(6)
_cell_formula_units_Z            4
_cell_length_a                   7.4909(6)
_cell_length_b                   10.9201(9)
_cell_length_c                   20.4720(17)
_cell_measurement_reflns_used    14985
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.92
_cell_volume                     1566.1(2)
_computing_cell_refinement
;
X-Area Recipe 1.36.0 (Stoe & Cie, 2019)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (Stoe & Cie, 2019)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3 (Stoe & Cie, 2019)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22662
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.039
_diffrn_reflns_theta_min         2.766
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    4.116
_exptl_absorpt_correction_T_max  0.8197
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-Red32; Stoe & Cie, 2019)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_description       column
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.688
_refine_diff_density_min         -1.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         22662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+24.3530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                15127
_reflns_number_total             22662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4116sup1.cif
_cod_data_source_block           I
_cod_database_code               1563818
_shelx_estimated_absorpt_t_min   0.660
_shelx_estimated_absorpt_t_max   0.853
_shelx_hkl_checksum              4288
_shelx_res_checksum              84334
_cod_database_fobs_code 1563818