ortho-Phenyl dialkylphosphonium sulfonate compounds: two rotamers in equilibrium.
Martin-Mothes, E; Puig, E.; Vendier, L.; Bijani, C.; Grellier, M.; Bontemps, S.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10139–10146; doi:10.1039/c8dt02400f

data_7046958
_publ_section_title
;
 ortho-Phenyl dialkylphosphonium sulfonate compounds: two rotamers in
 equilibrium.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10139
_journal_page_last               10146
_journal_paper_doi               10.1039/c8dt02400f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C23 H25 Cl4 O5 P1 S1'
_chemical_formula_sum            'C23 H25 Cl4 O5 P S'
_chemical_formula_weight         586.30
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2018-06-01 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                109.369(4)
_cell_angle_beta                 102.428(5)
_cell_angle_gamma                95.686(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5873(12)
_cell_length_b                   11.2568(15)
_cell_length_c                   14.919(2)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    100
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     1305.7(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30680
_diffrn_reflns_theta_full        26.113
_diffrn_reflns_theta_max         31.461
_diffrn_reflns_theta_min         1.500
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0330
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6890
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.0024420
_refine_ls_shift/su_mean         0.0000871
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.582 0.491 0.310 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0378
_refine_ls_wR_factor_gt          0.0339
_refine_ls_wR_factor_ref         0.0335
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                7112
_reflns_number_total             7859
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            c8dt02400f3.cif
_cod_data_source_block           EM230518
_cod_depositor_comments
'Adding full bibliography for 7046957--7046959.cif.'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C23 H25 Cl4 O5 P1 S1'
_cod_database_code               7046958