Structure of methyltris(2,4,6-trimethoxyphenyl)phosphonium iodide ethanol solvate
Chaloner, P. A.; Harrison, R. M.; Hitchcock, P. B.; Acta Crystallographica Section C 49 (1993) 1852–1854; doi:10.1107/S0108270193004317

data_2001324
_publ_section_title
;
 Structure of methyltris(2,4,6-trimethoxyphenyl)phosphonium iodide
 ethanol solvate
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1852
_journal_page_last               1854
_journal_paper_doi               10.1107/S0108270193004317
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C28 H36 O9 P,I,0.25(C2 H6 O1)'
_chemical_formula_sum            'C29 H38 I O9 P'
_chemical_formula_weight         686.0
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   13.155(9)
_cell_length_b                   33.433(5)
_cell_length_c                   14.634(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     6436(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8545
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -2.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.09
_exptl_absorpt_correction_T_max  1.27
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   'empirical, DIFABS'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_description       Cube
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.32
_refine_diff_density_min         -0.14
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.3
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5045
_refine_ls_R_factor_obs          0.059
_refine_ls_shift/esd_max         0.6
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = \s^-2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.081
_reflns_number_observed          5045
_reflns_number_total             8545
_reflns_observed_criterion       |F^2^|>2\s|F^2^|
_cod_data_source_file            ha1047.cif
_cod_data_source_block           ha1047_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = \s^-2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = \s^-2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6436.4
_cod_original_formula_sum        'C29 H38 O9 I1 P1'
_cod_database_code               2001324