Diastereoselective supramolecular ion-pairing between the TRISPHAT anion and pro-chiral heptamethine cyanine dyes
Bouit, Pierre-Antoine; Aronica, Christophe; Guy, Laure; Martinez, Alexandre; Andraud, Chantal; Maury, Olivier; Organic & Biomolecular Chemistry 7 (2009) 3086–; doi:10.1039/b905366b

data_7150691
_publ_section_title
;
 Diastereoselective supramolecular ion-pairing between the TRISPHAT
 anion and pro-chiral heptamethine cyanine dyes
;
_journal_issue                   15
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              3086
_journal_paper_doi               10.1039/b905366b
_journal_volume                  7
_journal_year                    2009
_chemical_formula_moiety         'C66 H52 Cl13 N2 O6 P1'
_chemical_formula_sum            'C66 H52 Cl13 N2 O6 P'
_chemical_formula_weight         1461.01
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-09-21
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                73.329(5)
_cell_angle_beta                 89.059(5)
_cell_angle_gamma                62.217(5)
_cell_formula_units_Z            2
_cell_length_a                   13.673(5)
_cell_length_b                   14.213(5)
_cell_length_c                   20.031(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3267.5(19)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27915
_diffrn_reflns_theta_full        27.276
_diffrn_reflns_theta_max         27.832
_diffrn_reflns_theta_min         1.071
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             1492
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         7191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.000267
_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:
0.243 0.668E-01 0.332E-02
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1334
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0500
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              18
_reflns_limit_k_min              -17
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                7191
_reflns_number_total             15362
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.16782(10)
_oxford_structure_analysis_title 'import in P -1'
_cod_data_source_file            b905366b.txt
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C66 H52 Cl13 N2 O6 P1'
_cod_database_code               7150691