Hexyltris(2,4,6-trimethoxyphenyl)phosphonium Iodide
Chaloner, P. A.; Harrison, R. M.; Hitchcock, P. B.; Acta Crystallographica Section C 51 (1995) 2683–2685; doi:10.1107/S0108270194013363

data_2004255
_publ_section_title
;
 Hexyltris(2,4,6-trimethoxyphenyl)phosphonium Iodide
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2683
_journal_page_last               2685
_journal_paper_doi               10.1107/S0108270194013363
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C33 H46 I O9 P'
_chemical_formula_weight         744.6
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'MolEN (Fair, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 102.34(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.922(6)
_cell_length_b                   9.591(4)
_cell_length_c                   23.019(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      10
_cell_measurement_theta_min      9
_cell_volume                     3434(2)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 software'
_computing_structure_refinement  'MolEN (Fair, 1990)'
_computing_structure_solution    'MolEN (Fair, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5302
_diffrn_reflns_theta_max         .2E-22
_diffrn_standards_decay_%        -1.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.02
_exptl_absorpt_correction_T_max  1.31
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.44
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         '2.0 e \%A^-3^ near I'
_refine_diff_density_min         -0.3
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.6
_refine_ls_number_parameters     397
_refine_ls_number_reflns         3984
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          3984
_reflns_number_total             5115
_reflns_observed_criterion       |F^2^|>2\s(F^2^)
_cod_data_source_file            hu1104.cif
_cod_data_source_block           hu1104a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\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 = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3434.0
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004255