Crystal structure of (2,4-dimethoxybenzyl)triphenylphosphonium trifluoroacetate — trifluoroacetic acid (1/1), C31H27F6O6P
Smit, Jireh B.M.; Marais, Charlene; Malan, Frederick P.; Bezuidenhout, Barend C.B.; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 621–623; doi:10.1515/ncrs-2018-0573

data_8105800
_publ_section_title
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 Crystal structure of (2,4-dimethoxybenzyl)triphenylphosphonium
 trifluoroacetate --- trifluoroacetic acid (1/1), C31H27F6O6P
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              621
_journal_page_last               623
_journal_paper_doi               10.1515/ncrs-2018-0573
_journal_volume                  234
_journal_year                    2019
_chemical_formula_sum            'C31 H27 F6 O6 P'
_chemical_formula_weight         640.48
_chemical_name_systematic
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2,4-dimethoxybenzyl-triphenylphosphonium trifluoroacetate trifluoroacetic acid
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                104.9000(10)
_cell_angle_beta                 96.5360(10)
_cell_angle_gamma                97.7380(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0017(2)
_cell_length_b                   11.1702(3)
_cell_length_c                   17.8353(4)
_cell_measurement_reflns_used    9302
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.37
_cell_measurement_theta_min      2.60
_cell_volume                     1508.05(7)
_computing_data_collection       'APEX III control software (Bruker,2016)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49829
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.082
_diffrn_reflns_theta_min         2.595
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_T_max  0.3240
_exptl_absorpt_correction_T_min  0.2189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker, 2016) was used for absorption correction.
wR2(int) was 0.0952 before and 0.0382 after correction.
The Ratio of minimum to maximum transmission is 0.6756.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         5133
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.6259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4610
_reflns_number_total             5133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0573_suppl.cif
_cod_data_source_block           cu_CM03_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
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_cod_original_formula_sum        'C31 H27 F6 O6 P1'
_cod_database_code               8105800
_shelxl_version_number           2013-3
_shelx_res_checksum              38663
_shelx_hkl_checksum              56165