Engineering anthracene-based binary systems dedicated for reactions in non-solvent conditions
Szczȩsna, Beata; Urbanczyk-Lipkowska, Zofia; CrystEngComm 5 (2003) 385–387; doi:10.1039/b311389m

data_7216295
_publ_section_title
;
 Engineering anthracene-based binary systems dedicated for reactions in
 non-solvent conditions
;
_journal_issue                   67
_journal_name_full               CrystEngComm
_journal_page_first              385
_journal_page_last               387
_journal_paper_doi               10.1039/b311389m
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C20 H21 N O3'
_chemical_formula_weight         323.38
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.3642(6)
_cell_length_b                   18.8560(9)
_cell_length_c                   8.7764(6)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      43.78
_cell_measurement_theta_min      42.22
_cell_volume                     3535.5(3)
_computing_cell_refinement       'Express, Nonius BV'
_computing_data_collection       'Express, Nonius BV'
_computing_data_reduction        'OpenMoleN, Nonius BV'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.722
_diffrn_measured_fraction_theta_max 0.722
_diffrn_measurement_device_type  MACH3
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2599
_diffrn_reflns_theta_full        74.16
_diffrn_reflns_theta_max         74.16
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        11.8
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  3600s
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  99.96
_exptl_absorpt_correction_T_min  93.31
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.344
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2599
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.343
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+3.6212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2078
_refine_ls_wR_factor_ref         0.2078
_reflns_number_gt                2599
_reflns_number_total             2599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b311389m.txt
_cod_data_source_block           comp3b
_cod_original_cell_volume        3535.5(18)
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               7216295