2-(2<i>H</i>-Benzotriazol-2-yl)-4-methylphenyl diphenylphosphinate
Liu, Yi-Chang; Lin, Chia-Her; Ko, Bao-Tsan; Acta Crystallographica Section E 65 (2009) o2058–; doi:10.1107/S1600536809029870

data_2222804
_publ_section_title
;
 2-(2<i>H</i>-Benzotriazol-2-yl)-4-methylphenyl diphenylphosphinate
;
_journal_coeditor_code           LH2871
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2058
_journal_paper_doi               10.1107/S1600536809029870
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C25 H20 N3 O2 P'
_chemical_formula_moiety         'C25 H20 N3 O2 P'
_chemical_formula_sum            'C25 H20 N3 O2 P'
_chemical_formula_weight         425.41
_chemical_name_systematic
;
2-(2<i>H</i>-Benzotriazol-2-yl)-4-methylphenyl diphenylphosphinate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7691(7)
_cell_length_b                   9.4064(5)
_cell_length_c                   18.6362(10)
_cell_measurement_reflns_used    6495
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.954
_cell_measurement_theta_min      2.690
_cell_volume                     2238.4(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART-1000 CCD'
_diffrn_measurement_method       \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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11920
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.197
_refine_ls_abs_structure_details 'Flack (1983), 1412 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3684
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0318
_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^)+(0.058P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                3343
_reflns_number_total             3684
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2871.cif
_cod_data_source_block           I
_cod_database_code               2222804
_cod_database_fobs_code          2222804