(<i>R</i>)-Dimethyl [(2-chlorophenyl)hydroxymethyl]phosphonate
Tahir, M. Nawaz; Nurcan Acar; Hamza Yilmaz; Muhammad Danish; Ülkü, Dinçer; Acta Crystallographica Section E 63 (2007) o3817–o3818; doi:10.1107/S1600536807039499

data_2214989
_publ_section_title
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 (<i>R</i>)-Dimethyl [(2-chlorophenyl)hydroxymethyl]phosphonate
;
_journal_coeditor_code           BQ2031
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3817
_journal_page_last               o3818
_journal_paper_doi               10.1107/S1600536807039499
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H12 Cl O4 P'
_chemical_formula_moiety         'C9 H12 Cl O4 P'
_chemical_formula_sum            'C9 H12 Cl O4 P'
_chemical_formula_weight         250.61
_chemical_melting_point          84.5(15)
_chemical_name_systematic
;
(R)-Dimethyl [(2-chlorophenyl)hydroxymethyl]phosphonate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5670(12)
_cell_length_b                   7.9230(13)
_cell_length_c                   19.0420(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.53
_cell_measurement_theta_min      10.60
_cell_volume                     1141.6(3)
_computing_data_collection
;
CAD-4 EXPRESS (Enraf--Nonius, 1992)
;
_computing_data_reduction
;
MolEN (Fair, 1990)
;
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Version 1.70.01; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.012
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            1361
_diffrn_reflns_theta_full        26.27
_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        -2.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       Prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.243
_refine_ls_abs_structure_details 'Flack (1983), number of Friedel pairs?'
_refine_ls_abs_structure_Flack   -0.13(17)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          1.102
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0418P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                1119
_reflns_number_total             1314
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2031.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '83-86' was changed to '84.5(15)' -
the average value was taken and precision was estimated.

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

The following automatic conversions were performed:

'_chemical_melting_point' value '83-86' was changed to '84.5(15)' -
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      'P21 21 21'
_cod_database_code               2214989
_cod_database_fobs_code          2214989