4'-(2,5,8,11,14-Pentaoxabicyclo[13.4.0]nonadeca-15,17,19-trien-17-yloxy)-2,2':6',2''-terpyridine: a powder study
Logacheva, Nadezhda M.; Puryaeva, Tamara P.; Tsivadze, Aslan Yu.; Velikodny, Yurii A.; Chernyshev, Vladimir V.; Acta Crystallographica Section E 64 (2008) o225–o225; doi:10.1107/S1600536807064999

data_2217381
_publ_section_title
;4'-(2,5,8,11,14-Pentaoxabicyclo[13.4.0]nonadeca-15,17,19-trien-17-yloxy)-2,2':6',2''-terpyridine:
 a powder study
;
_journal_coeditor_code           YA2062
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o225
_journal_page_last               o225
_journal_paper_doi               10.1107/S1600536807064999
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C29 H29 N3 O6'
_chemical_formula_moiety         'C29 H29 N3 O6'
_chemical_formula_sum            'C29 H29 N3 O6'
_chemical_formula_weight         515.55
_chemical_name_systematic
;
4'-(2,5,8,11,14-Pentaoxadicyclo[13.4.0]nonadeca-15,17,19-trien-17-yloxy)-\
2,2':6',2''-terpyridine
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_audit_creation_method           manual
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   58.347(11)
_cell_length_b                   33.712(3)
_cell_length_c                   5.3211(8)
_cell_measurement_reflns_used    796
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      37.5
_cell_measurement_theta_min      3.0
_cell_volume                     10467(3)
_computing_cell_refinement       'MRIA (Zlokazov & Chernyshev, 1992)'
_computing_data_collection       'local program (Huber, 2002)'
_computing_data_reduction        'local program (Huber, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
;
MRIA (Zlokazov & Chernyshev, 1992), SHELXL97 (Sheldrick, 1997)
;
_computing_structure_refinement  'MRIA (Zlokazov & Chernyshev, 1992)'
_computing_structure_solution    'grid search (Chernyshev & Schenk, 1998)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Guinier camera G670'
_diffrn_radiation_monochromator  'Curved Germanium (111)'
_diffrn_radiation_source         'line-focus sealed tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54059
_diffrn_reflns_number            793
_exptl_absorpt_coefficient_mu    0.76
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4352
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.3626
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    7
_refine_ls_number_parameters     148
_refine_ls_number_restraints     173
_refine_ls_shift/su_max          .007
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ya2062.cif
_cod_data_source_block           I
_cod_database_code               2217381