Tris(4-chlorophenyl) phosphate
Birch, Joshua; Hosten, Eric Cyriel; Betz, Richard; IUCrData 9 (2024) x241061–; doi:10.1107/S2414314624010617

data_1573079
_publ_section_title
;
 Tris(4-chlorophenyl) phosphate
;
_journal_coeditor_code           HB4490
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x241061
_journal_paper_doi               10.1107/S2414314624010617
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C18 H12 Cl3 O4 P'
_chemical_formula_moiety         'C18 H12 Cl3 O4 P'
_chemical_formula_sum            'C18 H12 Cl3 O4 P'
_chemical_formula_weight         429.60
_chemical_name_common
;
Tris(4-chlorophenyl) phosphate
;
_chemical_name_systematic
;
Tris(4-chlorophenyl) phosphate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 95.835(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5771(5)
_cell_length_b                   21.1280(14)
_cell_length_c                   11.2665(7)
_cell_measurement_reflns_used    9220
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.65
_cell_volume                     1794.3(2)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), Mercury (Macrae <i>et al</i>,
2020)
;
_computing_publication_material
;
<i>SHELXL2019/3</i> (Sheldrick, 2015), PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            58447
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_min         2.057
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       rod
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.599
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0344P)^2^+1.6089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                3920
_reflns_number_total             4427
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4490.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1573079
_shelx_hkl_checksum              79580
_shelx_res_checksum              24012