2-Chloro-1,3-dioxa-2σ^3^λ^3^-phosphaphenanthren-4-one
Jones, Peter G.; Kunze, Christine; Freytag, Matthias; Schmutzler, Reinhard; Acta Crystallographica Section E 58 (2002) o1434–o1435; doi:10.1107/S1600536802021220

data_2201536
_publ_section_title
;
 2-Chloro-1,3-dioxa-2\s^3^\l^3^-phosphaphenanthren-4-one
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1434
_journal_page_last               o1435
_journal_paper_doi               10.1107/S1600536802021220
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C11 H6 Cl O3 P'
_chemical_formula_moiety         'C11 H6 Cl O3 P'
_chemical_formula_sum            'C11 H6 Cl O3 P'
_chemical_formula_weight         252.58
_chemical_name_systematic
;
2-Chloro-1,3-dioxa-2\s^3^\l^3^-phosphaphenanthren-4-one
;
_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                103.794(3)
_cell_angle_beta                 102.520(3)
_cell_angle_gamma                113.390(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1026(6)
_cell_length_b                   8.3633(8)
_cell_length_c                   10.1786(10)
_cell_measurement_reflns_used    6669
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     504.96(8)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\w and \f'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8958
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0587P)^2^+0.0767P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                2780
_reflns_number_total             3053
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6184.cif
_cod_data_source_block           I
_cod_database_code               2201536
_cod_database_fobs_code          2201536