2,6,6-Trimethyl-2-oxo-1,3-dioxa-6-azonia-2-phosphocyclooctane Iodide
Kumaravel, G.; Gandour, R. D.; Fronczek, F. R.; Acta Crystallographica Section C 51 (1995) 1919–1921; doi:10.1107/S0108270195003556

data_2003864
_publ_section_title
;
 2,6,6-Trimethyl-2-oxo-1,3-dioxa-6-azonia-2-phosphocyclooctane Iodide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1919
_journal_page_last               1921
_journal_paper_doi               10.1107/S0108270195003556
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
' crystallized by slow evaporation from CH~2~Cl~2~/CH~3~OH'
_chemical_formula_moiety         'C7 H17 N1 O3 P1,I1'
_chemical_formula_sum            'C7 H17 I N O3 P'
_chemical_formula_weight         321.1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 91.253(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.0653(5)
_cell_length_b                   11.1733(6)
_cell_length_c                   11.8981(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     1204.86(12)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5775
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        '-6.8%, linear correction'
_diffrn_standards_interval_time  166.67
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.74
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.13
_refine_ls_extinction_coef       'g = 2.8(3) x 10^-7^'
_refine_ls_extinction_method     '(1 + gI~c~)^-1^ applied to F~c~'
_refine_ls_goodness_of_fit_obs   2.074
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3475
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I) + (0.02F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          3475
_reflns_number_total             5292
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk1019.cif
_cod_data_source_block           bk1019a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/[\s^2^(I) +
(0.02F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(I) + (0.02F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1204.9(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C7 H17 I1 N1 O3 P1'
_cod_database_code               2003864