Synthesis and Reactivity of (Benzoxazol-2-ylmethyl)phosphonic Acid
Sylvie Pailloux; Cornel Edicome Shirima; Karen Ann Smith; Eileen N. Duesler; Robert T. Paine; Neil J. Williams; Robert D. Hancock; Inorganic Chemistry 49 (2010) 9369–9379; doi:10.1021/ic101079b

data_4316774
_publ_section_title
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 Synthesis and Reactivity of (Benzoxazol-2-ylmethyl)phosphonic Acid
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9369
_journal_page_last               9379
_journal_paper_doi               10.1021/ic101079b
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C8 H7 K N O4 P'
_chemical_formula_sum            'C8 H7 K N O4 P'
_chemical_formula_weight         251.22
_chemical_name_systematic
;
 ?
;
_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_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                 98.359(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2517(7)
_cell_length_b                   4.6921(2)
_cell_length_c                   14.1701(7)
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    228(2)
_cell_measurement_theta_max      34.93
_cell_measurement_theta_min      2.70
_cell_volume                     1003.28(8)
_computing_cell_refinement
'APEX2, Bruker AXS Inc., Madison, Wisconsin, USA.'
_computing_data_collection
'APEX2, Bruker AXS Inc., Madison, Wisconsin, USA.'
_computing_data_reduction
'APEX2, Bruker AXS Inc., Madison, Wisconsin, USA.'
_computing_molecular_graphics
'Bruker SHELXTL XP,Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.'
_computing_publication_material
'Bruker SHELXTL XCIF,Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.'
_computing_structure_refinement
'Bruker SHELXTL XL,Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.'
_computing_structure_solution
'Bruker SHELXTL XS,Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.'
_diffrn_ambient_temperature      228(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34844
_diffrn_reflns_theta_full        34.96
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker,SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         4403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+0.3092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                3862
_reflns_number_total             4403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101079b_si_003_5.cif
_cod_data_source_block           rpec29
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4316774