3-Hydroxy-6-methyl-2-pyridylmethyl Isopropylphosphonate Sesquihydrate
Mani Naidu, S.; Krishnaiah, M.; Sivakumar, K.; Acta Crystallographica Section C 52 (1996) 1058–1060; doi:10.1107/S0108270195013850

data_2004737
_publ_section_title
;
 3-Hydroxy-6-methyl-2-pyridylmethyl Isopropylphosphonate Sesquihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1058
_journal_page_last               1060
_journal_paper_doi               10.1107/S0108270195013850
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C10 H16 N1 O4 P1, 1.5H2 O1'
_chemical_formula_moiety         'C10 H19 N1 O5.5 P1'
_chemical_formula_sum            'C10 H19 N O5.5 P'
_chemical_formula_weight         272.24
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
'SHELX76 (Sheldrich, 1976) and SHELXS86 (Sheldrick, 1985)'
_cell_angle_alpha                90
_cell_angle_beta                 101.51(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.516(5)
_cell_length_b                   6.9370(10)
_cell_length_c                   17.469(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      22.5
_cell_volume                     2673.7(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2516
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.98
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'colourless, transparent'
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      1.36
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.87
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2351
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0340F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          2351
_reflns_number_total             2516
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ha1103.cif
_cod_data_source_block           ha1103a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0340F~o~^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~o~) + 0.0340F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2673.7(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C10 H19 N1 O5.5 P1'
_cod_database_code               2004737