Synchrotron powder diffraction in a systematic study of 4'-[2-(tosylamino)benzylideneamino]-2,3-benzo-15-crown-5 complexes
Dorokhov, Andrey V.; Chernyshov, Dmitrii Yu.; Burlov, Anatolii S.; Garnovskii, Alexandr D.; Ivanova, Irina S.; Pyatova, Elena N.; Tsivadze, Aslan Yu.; Aslanov, Leonid A.; Chernyshev, Vladimir V.; Acta Crystallographica Section B 63 (2007) 402–410; doi:10.1107/S0108768107003898

data_2102834
_publ_section_title
;
 Synchrotron powder diffraction in a systematic study of
 4'-[2-(tosylamino)benzylideneamino]-2,3-benzo-15-crown-5 complexes
;
_journal_coeditor_code           KD5008
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              402
_journal_page_last               410
_journal_paper_doi               10.1107/S0108768107003898
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C29 H32 Li N3 O7 S2'
_chemical_formula_sum            'C29 H32 Li N3 O7 S2'
_chemical_formula_weight         605.66
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           manual
_cell_angle_alpha                90.00
_cell_angle_beta                 108.063(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2918(3)
_cell_length_b                   23.0117(7)
_cell_length_c                   15.2798(5)
_cell_measurement_reflns_used    1472
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      11.512
_cell_measurement_theta_min      1.153
_cell_volume                     3106.11(17)
_computing_cell_refinement       'LSPAID (Visser et al., 1986)'
_computing_data_reduction        'MRIA (Zlokazov et al., 1992)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  MRIA
_computing_structure_refinement  MRIA
_computing_structure_solution    MRIA
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'ESRF powder diffractometer'
_diffrn_radiation_monochromator  'Si 111 double crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.520000(10)
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.980
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    39
_refine_ls_number_parameters     213
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.980
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            kd5008.cif
_cod_data_source_block           LiNCS
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2102834