Tris[2-(2-methoxyethoxy)phenyl]phosphine Oxide Monohydrate
Livant, P. D.; Mao, J.; Webb, T. R.; Acta Crystallographica Section C 52 (1996) 2924–2927; doi:10.1107/S0108270196008906

data_2005571
_publ_section_title
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 Tris[2-(2-methoxyethoxy)phenyl]phosphine Oxide Monohydrate
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2924
_journal_page_last               2927
_journal_paper_doi               10.1107/S0108270196008906
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C27 H33 O7 P, H2 O'
_chemical_formula_moiety         'C27 H33 O7 P, H2 O'
_chemical_formula_sum            'C27 H35 O8 P'
_chemical_formula_weight         518.5
_chemical_name_systematic
;
Tris(2-(2-methoxyethoxy)phenyl)phosphine oxide monohydrate
;
_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           IntTabIV
_cell_angle_alpha                83.93(2)
_cell_angle_beta                 87.19(2)
_cell_angle_gamma                86.95(2)
_cell_formula_units_Z            2
_cell_length_a                   9.962(2)
_cell_length_b                   11.400(3)
_cell_length_c                   11.897(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1340.3(5)
_computing_cell_refinement       'P3/PC Software'
_computing_data_collection       'P3/PC Software (Siemens, 1989)'
_computing_data_reduction        'P3/PC Software'
_computing_molecular_graphics    'Chemdraw 2.1.2'
_computing_publication_material  'Microsoft Word 5.1a'
_computing_structure_refinement  'SHELXTL-Plus (VMS)'
_computing_structure_solution    'SHELXTL-Plus (VMS) (Sheldrick, 1991)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_sigmaI/netI    0.02990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_min         1.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   'empirical, \y scan'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       'clear block'
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       0.0027(7)
_refine_ls_extinction_method     'Larson (1970)'
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_refine_ls_hydrogen_treatment    'riding model, fixed isotropic U'
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_refine_ls_R_factor_obs          0.0516
_refine_ls_shift/esd_max         0.282
_refine_ls_shift/esd_mean        0.032
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w =1/[\s^2^(F) + 0.0027F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0881
_refine_ls_wR_factor_obs         0.0843
_reflns_number_observed          3921
_reflns_number_total             4697
_reflns_observed_criterion       'F > 4.0\s(F)'
_cod_data_source_file            bk1225.cif
_cod_data_source_block           LMW
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =1/[\s^2^(F) + 0.0027F^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) +
0.0027F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1340.4(5)
_cod_database_code               2005571