Multifunctional Nano-Architecture for Biomedical Applications
Ma, Dongling; Guan, Jingwen; Dénommée, Stéphane; Enright, Gary; Veres, Teodor; Simard, Benoit; Chemistry of Materials 18 (2006) 1920–; doi:10.1021/cm052067x

data_4001482
_publ_section_title
;
 Multifunctional Nano-Architecture for Biomedical Applications
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1920
_journal_paper_doi               10.1021/cm052067x
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'C28 H33 Br O'
_chemical_formula_weight         465.45
_chemical_name_systematic
; 
  11-(1-pyrenemethoxy)-undecanebromide
;
_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                 95.9880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6232(4)
_cell_length_b                   9.2261(4)
_cell_length_c                   28.4554(13)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      29.61
_cell_measurement_theta_min      1.44
_cell_volume                     2251.52(18)
_computing_cell_refinement       'SAINT (Bruker 2001)'
_computing_data_collection       SMART-CCD
_computing_data_reduction        'SAINT (Bruker 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '/w scans'
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            27433
_diffrn_reflns_theta_full        29.61
_diffrn_reflns_theta_max         29.61
_diffrn_reflns_theta_min         1.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.843
_exptl_absorpt_correction_T_max  0.9130
_exptl_absorpt_correction_T_min  0.6375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                4349
_reflns_number_total             6258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm052067xsi20050914_113128.cif
_cod_data_source_block           sadf
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4001482