Diphenyl 2-(α,α,4-trichlorobenzyl)phenyl phosphate
Pinkus, A. G.; Klausmeyer, Kevin K.; Feazell, Rodney P.; Meng, Lily Y. C.; Chang, Tsung C.; Acta Crystallographica Section E 60 (2004) o2230–o2231; doi:10.1107/S1600536804026066

data_2204685
_publ_section_title
;
 Diphenyl 2-(\a,\a,4-trichlorobenzyl)phenyl phosphate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2230
_journal_page_last               o2231
_journal_paper_doi               10.1107/S1600536804026066
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C25 H18 Cl3 O4 P'
_chemical_formula_moiety         'C25 H18 Cl3 O4 P'
_chemical_formula_sum            'C25 H18 Cl3 O4 P'
_chemical_formula_weight         519.71
_chemical_name_systematic
;
Diphenyl 2-(\a,\a,4-trichlorobenzyl)phenyl  phosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.051(18)
_cell_angle_beta                 79.192(12)
_cell_angle_gamma                60.608(10)
_cell_formula_units_Z            2
_cell_length_a                   9.452(4)
_cell_length_b                   9.629(5)
_cell_length_c                   15.136(5)
_cell_measurement_reflns_used    6521
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      29.067
_cell_measurement_theta_min      2.535
_cell_volume                     1151.8(9)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17223
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          .243
_exptl_crystal_size_mid          .194
_exptl_crystal_size_min          .141
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0262P)^2^+0.4371P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                3989
_reflns_number_total             4640
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gh6003.cif
_cod_data_source_block           2
_cod_original_cell_volume        1151.7(9)
_cod_database_code               2204685
_cod_database_fobs_code          2204685