Solid Lipid Nanoparticles ofp-Hexanoyl Calix[4]arene as a Controlling Agent in the Photochemistry of a Sunscreen Blocker
Pojarova, Michaela; Ananchenko, Gennady S.; Udachin, Konstantin A.; Daroszewska, Malgosia; Perret, Florent; Coleman, Anthony W.; Ripmeester, John A.; Chemistry of Materials 18 (2006) 5817–; doi:10.1021/cm061993o

data_4001599
_publ_section_title
;
 Solid Lipid Nanoparticles ofp-Hexanoyl Calix[4]arene as a Controlling
 Agent in the Photochemistry of a Sunscreen Blocker
;
_journal_issue                   25
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5817
_journal_paper_doi               10.1021/cm061993o
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'C61 H76 O9.5'
_chemical_formula_weight         961.22
_chemical_name_common            p-hexanoylcalixarene-EHMC
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.6680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5470(9)
_cell_length_b                   22.3388(13)
_cell_length_c                   15.6068(9)
_cell_measurement_temperature    125(2)
_cell_volume                     5419.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68007
_diffrn_reflns_theta_full        29.58
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         15171
_refine_ls_number_restraints     197
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1743P)^2^+5.3639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2717
_refine_ls_wR_factor_ref         0.3268
_reflns_number_gt                9195
_reflns_number_total             15171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm061993osi20060823_052937.cif
_cod_data_source_block           mishka18
_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.

'_exptl_absorpt_correction_type' value 'multiscan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C61 H76 O9.50'
_cod_database_code               4001599