4-Methyl-2,6-bis(phosphonomethyl)phenol dihydrate
Ferguson, G.; Gallagher, J. F.; Vogt, W.; Phillips, J.; Williams, G. J. B.; Acta Crystallographica Section C 49 (1993) 1024–1026; doi:10.1107/S0108270192011685

data_2001743
_publ_section_title
;
 4-Methyl-2,6-bis(phosphonomethyl)phenol dihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1024
_journal_page_last               1026
_journal_paper_doi               10.1107/S0108270192011685
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C9 H18 O9 P2'
_chemical_formula_weight         332.18
_chemical_name_systematic
;
2,6-bis(methanephosphonic acid)-4-methylphenol 'C9 H14 O7 P2 ,2H2 O '
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.986(8)
_cell_angle_beta                 81.999(8)
_cell_angle_gamma                77.091(6)
_cell_formula_units_Z            2
_cell_length_a                   7.7744(6)
_cell_length_b                   9.1759(6)
_cell_length_c                   10.4290(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      5.50
_cell_volume                     697.80(12)
_computing_cell_refinement       'Enraf-Nonius CAD-4 software'
_computing_data_collection       'Enraf-Nonius CAD-4 software'
_computing_data_reduction
; NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee
& White, 1989)
;
_computing_molecular_graphics
' NRCVAX, ORTEPII (Johnson, 1976), PLUTON (Spek, 1990)'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3276
_diffrn_reflns_theta_max         26.93
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.34
_exptl_absorpt_correction_T_max  0.9226
_exptl_absorpt_correction_T_min  0.8461
_exptl_absorpt_correction_type   'empirical (\y scans)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.81
_refine_ls_goodness_of_fit_obs   1.78
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2823
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0012F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.068
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          2823
_reflns_number_total             3044
_reflns_observed_criterion       Inet>2.5\s(Inet)
_cod_data_source_file            br1012.cif
_cod_data_source_block           VOGT-91-34
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0012F^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)+0.0012F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        697.80(10)
_cod_original_formula_sum        'C9 H18 O9 P2 '
_cod_database_code               2001743