Diethyl (1-Hydroxy-2-butynyl)phosphonate
Sanders, T. C.; Hammond, G. B.; Golen, J. A.; Williard, P. G.; Acta Crystallographica Section C 52 (1996) 667–669; doi:10.1107/S0108270195012315

data_2004662
_publ_section_title
;
 Diethyl (1-Hydroxy-2-butynyl)phosphonate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              667
_journal_page_last               669
_journal_paper_doi               10.1107/S0108270195012315
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C8 H15 O4 P'
_chemical_formula_weight         206.2
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1990)'
_cell_angle_alpha                115.75(2)
_cell_angle_beta                 91.32(2)
_cell_angle_gamma                97.45(2)
_cell_formula_units_Z            2
_cell_length_a                   7.668(2)
_cell_length_b                   8.9970(10)
_cell_length_c                   9.010(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      11.0
_cell_volume                     552.9(2)
_diffrn_measurement_device       'Nicolet/Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2329
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        4.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.76
_refine_ls_hydrogen_treatment
'H atoms as riding model, with fixed isotropic U'
_refine_ls_number_parameters     118
_refine_ls_number_reflns         978
_refine_ls_R_factor_obs          0.075
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.089
_reflns_number_observed          978
_reflns_number_total             1870
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            sz1035.cif
_cod_data_source_block           sz1035a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0008F^2^]'
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^(F) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        553.0(2)
_cod_database_code               2004662