2,10-Dichloro-6-(2,4-dimethylphenoxy)dibenzo[<i>d</i>,<i>g</i>][1,3,6,2]dioxathiaphosphocine 6-Sulfide
Krishnaiah, M.; Kumar, N. J.; Narasaiah, T. V.; Reddy, B. S.; Reddy, C. D.; Acta Crystallographica Section C 52 (1996) 2298–2301; doi:10.1107/S0108270196004908

data_2005346
_publ_section_title
;2,10-Dichloro-6-(2,4-dimethylphenoxy)dibenzo[<i>d</i>,<i>g</i>][1,3,6,2]dioxathiaphosphocine
 6-Sulfide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2298
_journal_page_last               2301
_journal_paper_doi               10.1107/S0108270196004908
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C20 H15 Cl2 O3 P S2'
_chemical_formula_sum            'C20 H15 Cl2 O3 P S2'
_chemical_formula_weight         469.31
_chemical_melting_point          422.1(10)
_chemical_name_systematic
;
 2,10-dichloro-6-(2,4 dimethyl phenoxy)-dibenzo [d,g][1,3,6,2]
 dioxathiaphosphocin-6-oxide.
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00(6)
_cell_angle_beta                 90.390(10)
_cell_angle_gamma                90.00(6)
_cell_formula_units_Z            4
_cell_length_a                   13.272(2)
_cell_length_b                   9.2251(10)
_cell_length_c                   17.2566(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2112.8(4)
_computing_cell_refinement       MolEN
_computing_data_collection       'MolEN (Fair, 1990)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3153
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      1.408
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.095
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_obs          0.0359
_refine_ls_shift/esd_max         0.184
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0408P)^2^ + 0.9094P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0850
_refine_ls_wR_factor_obs         0.0830
_reflns_number_observed          2874
_reflns_number_total             3011
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            de1030.cif
_cod_data_source_block           p9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '148-150 \%C' was changed to
'422.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005346