Dimethyl 2-Iodobenzoylphosphonate, an Unusual Example of a Crystalline α-Ketophosphonate
Griffiths, D. Vaughan; Harris, Jayne E.; Miller, John R.; Acta Crystallographica Section C 53 (1997) 1462–1464; doi:10.1107/S0108270197006252

data_2006609
_publ_section_title
;
 Dimethyl 2-Iodobenzoylphosphonate, an Unusual Example of a Crystalline
 \a-Ketophosphonate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1462
_journal_page_last               1464
_journal_paper_doi               10.1107/S0108270197006252
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     '(((H3 C O)2 P O) (C O) (C6 H4) I)'
_chemical_formula_sum            'C9 H10 I O4 P'
_chemical_formula_weight         340.04
_chemical_melting_point          335(5)
_chemical_name_common            'Dimethyl 2-iodobenzoylphosphonate'
_chemical_name_systematic
;
2-iodobenzoylphosphonic acid dimethyl ester
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.23(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.642(4)
_cell_length_b                   19.928(8)
_cell_length_c                   8.388(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      23.0
_cell_volume                     1173.8(10)
_computing_cell_refinement       CAD4-VAX
_computing_data_collection       'CAD4-VAX (ENRAF-NONIUS, 1988)'
_computing_data_reduction        'MolEN-VAX (Fair, 1990)'
_computing_molecular_graphics    MolEN-VAX
_computing_publication_material  SHELXL93
_computing_structure_refinement  'MolEN, SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    MolEN-VAX
_diffrn_ambient_temperature      291.0(10)
_diffrn_measurement_device       'CAD4 ENRAF-NONIUS'
_diffrn_measurement_method       \w-2\q
_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  0.014
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2709
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        9.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.856
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   '9 \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       Plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.759
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.147
_refine_ls_goodness_of_fit_obs   1.173
_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_reflns         2302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_restrained_S_obs      1.173
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_obs          .0335
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0571P)^2^+0.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0966
_refine_ls_wR_factor_obs         .0906
_reflns_number_observed          1960
_reflns_number_total             2302
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1305.cif
_cod_data_source_block           jyh1
_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:

'_chemical_melting_point' value '62.0(5)\%_C.' was changed to
'335(5)' - it was converted from degrees Celsius(C) to Kelvins(K).

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 '62.0(5)\%_C.' was changed to
'335(5)' - it was converted from degrees Celsius(C) to
Kelvins(K).

'_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0571P)^2^+0.9000P] 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^)+(0.0571P)^2^+0.9000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1173.8(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006609