2-[3-(Trifluoromethyl)phenoxy]ethyl 1-oxo-2,6,7-trioxa-1λ^5^-phosphabicyclo[2.2.2]octane-4-carboxylate
Wang, Wei; Wang, Wei-Dong; Wang, Shao-Bin; Shen, Yun-Li; He, Hong-Wu; Acta Crystallographica Section E 64 (2008) o582–; doi:10.1107/S1600536808003735

data_2217844
_publ_section_title
;
 2-[3-(Trifluoromethyl)phenoxy]ethyl
 1-oxo-2,6,7-trioxa-1\l^5^-phosphabicyclo[2.2.2]octane-4-carboxylate
;
_journal_coeditor_code           YA2064
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o582
_journal_paper_doi               10.1107/S1600536808003735
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H14 F3 O7 P'
_chemical_formula_moiety         'C14 H14 F3 O7 P'
_chemical_formula_sum            'C14 H14 F3 O7 P'
_chemical_formula_weight         382.22
_chemical_name_systematic
;
2-[3-(Trifluoromethyl)phenoxy]ethyl
1-oxo-2,6,7-trioxa-1\l^5^-phosphabicyclo[2.2.2]octane-4-carboxylate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.7380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7824(3)
_cell_length_b                   27.5060(16)
_cell_length_c                   10.2878(6)
_cell_measurement_reflns_used    4355
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.3
_cell_measurement_theta_min      2.4
_cell_volume                     1624.98(16)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.091
_diffrn_reflns_av_sigmaI/netI    0.053
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18233
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.24
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.98
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3547
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0771P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.129
_refine_ls_wR_factor_ref         0.137
_reflns_number_gt                2332
_reflns_number_total             3547
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2064.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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               2217844
_cod_database_fobs_code          2217844