2-(Diphenylphosphinoyl)-1,3-dioxane
Majzner, W. R.; Wieczorek, M. W.; Mikołajczyk, M.; Graczyk, P. P.; Acta Crystallographica Section C 53 (1997) 467–469; doi:10.1107/S0108270196005604

data_2006065
_publ_section_title
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 2-(Diphenylphosphinoyl)-1,3-dioxane
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              467
_journal_page_last               469
_journal_paper_doi               10.1107/S0108270196005604
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C16 H17 O3 P'
_chemical_formula_sum            'C16 H17 O3 P'
_chemical_formula_weight         288.27
_chemical_name_systematic
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2-Diphenylphosphinoyl-1,3-dioxane
 ?
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.382(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0191(9)
_cell_length_b                   10.715(2)
_cell_length_c                   15.374(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      19.03
_cell_volume                     1481.4(4)
_computing_cell_refinement       'CAD-4 Manual'
_computing_data_collection
'CAD-4 Manual (Schagen, Straver, van Meurs & Williams, 1989)'
_computing_data_reduction        'SDP (Frenz, 1986)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXTL-Plus and CSU (Vickovi\'c, 1988)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293.0(10)
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6106
_diffrn_reflns_theta_max         74.96
_diffrn_reflns_theta_min         5.04
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968; Frenz, 1986)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    none
_exptl_crystal_description       'monoclinic prism'
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.485
_refine_ls_extinction_coef       0.0027(6)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.135
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.135
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_obs          0.0564
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0818P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1560
_refine_ls_wR_factor_obs         0.1362
_reflns_number_observed          2146
_reflns_number_total             3058
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1181.cif
_cod_data_source_block           dioxane1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0818P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0818P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006065