6-(2,4-Dichlorophenoxy)dibenzo[<i>d</i>,<i>f</i>][1,3,2]dioxaphosphepine-6-sulfide
Krishnaiah, M.; Surendra Babu, V. H. H.; Radha Krishna, J.; Ananda Kumar, K.; Suresh Reddy, C.; Puranik, Vedavathi G.; Acta Crystallographica Section E 61 (2005) o1646–o1648; doi:10.1107/S1600536805013991

data_2206063
_publ_section_title
6-(2,4-Dichlorophenoxy)dibenzo[<i>d</i>,<i>f</i>][1,3,2]dioxaphosphepine-6-sulfide
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1646
_journal_page_last               o1648
_journal_paper_doi               10.1107/S1600536805013991
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C18 H11 Cl2 O3 P S'
_chemical_formula_moiety         'C18 H11 Cl2 O3 P S'
_chemical_formula_sum            'C18 H11 Cl2 O3 P S'
_chemical_formula_weight         409.20
_chemical_name_systematic
;
6-(2,4-Dichlorophenoxy)dibenzo[d,f][1,3,2]dioxaphosphepine-6-sulfide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.583(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.816(6)
_cell_length_b                   13.615(8)
_cell_length_c                   12.321(7)
_cell_measurement_reflns_used    988
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.32
_cell_volume                     1789.1(18)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ZORTEPII (Zsolnai, 1997)'
_computing_publication_material
;
enCIFer (Version 1.0; Allen <i>et al.</i>, 2004) and PARST (Nardelli,
1995)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8553
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.407
_refine_ls_extinction_coef       0.046(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0628P)^2^+0.5542P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                2831
_reflns_number_total             3119
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6078.cif
_cod_data_source_block           I
_cod_original_cell_volume        1789.0(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206063
_cod_database_fobs_code          2206063