Solid state structures of the complexes between the antiseptic chlorhexidine and three anionic derivatives of calix[4]arene
Dupont, Nathalie; Lazar, Adina N.; Perret, Florent; Danylyuk, Oksana; Suwinska, Kinga; Navaza, Alda; Coleman, Anthony W.; CrystEngComm 10 (2008) 975–; doi:10.1039/b805317k

data_7202143
_publ_section_title
;
 Solid state structures of the complexes between the antiseptic
 chlorhexidine and three anionic derivatives of calix[4]arene
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              975
_journal_paper_doi               10.1039/b805317k
_journal_volume                  10
_journal_year                    2008
_chemical_absolute_configuration unk
_chemical_formula_moiety
'2(C22 H30 Cl2 N10), 6(C H4 O), 6(H2 O), 2(C59 H142 K2 O28 P4)'
_chemical_formula_sum            'C168 H230 Cl4 K4 N20 O69 P8'
_chemical_formula_weight         4179.68
_chemical_name_common
;
calix(4)arene dihydroxyphosphonic acid Chlorhexidine
;
_chemical_name_systematic
;
calix[4]arene dihydroxyphosphonic acid Chlorhexidine
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 109.506(6)
_cell_angle_gamma                90.000(6)
_cell_formula_units_Z            2
_cell_length_a                   26.4440(13)
_cell_length_b                   13.1260(16)
_cell_length_c                   31.572(3)
_cell_measurement_reflns_used    12557
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      18.9
_cell_measurement_theta_min      2.68
_cell_volume                     10329.8(17)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection
'Collect data collection software (Nonius B.V., 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 9.1
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12617
_diffrn_reflns_theta_full        18.9
_diffrn_reflns_theta_max         18.9
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallepiped
_exptl_crystal_F_000             4388
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         7656
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1168P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1879
_reflns_number_gt                5493
_reflns_number_total             7656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805317k.txt
_cod_data_source_block           Calix[4]diPhosphateChlorhexidine
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'C c'
_cod_database_code               7202143