1,4-Bis[2-(4-ferrocenylphenyl)ethynyl]anthraquinone from synchrotron X-ray powder diffraction
Sachiko, Maki; Nishibori, Eiji; Aoyagi, Shinobu; Sakata, Makoto; Takata, Masaki; Kondo, Mio; Murata, Masaki; Sakamoto, Ryota; Nishihara, Hiroshi; Acta Crystallographica Section C 69 (2013) 696–703; doi:10.1107/S0108270113013978

data_2019032
_publ_section_title
;
 1,4-Bis[2-(4-ferrocenylphenyl)ethynyl]anthraquinone from synchrotron
 X-ray powder diffraction
;
_journal_coeditor_code           FA3318
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              696
_journal_page_last               703
_journal_paper_doi               10.1107/S0108270113013978
_journal_volume                  69
_journal_year                    2013
_chemical_formula_analytical     'C50 H32 Fe2 O2'
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C40 H22 O2)]'
_chemical_formula_moiety         'C50 H32 Fe2 O2'
_chemical_formula_structural     'C50 H32 Fe2 O2'
_chemical_formula_sum            'C50 H32 Fe2 O2'
_chemical_formula_weight         776.46
_chemical_name_common            1,4-bis(ferrocenylphenylethynyl)anthraquinone
_chemical_name_systematic
;
1,4-Bis[2-(4-ferrocenylphenyl)ethynyl]anthraquinone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.7640(10)
_cell_angle_beta                 101.6100(10)
_cell_angle_gamma                95.1040(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7560(2)
_cell_length_b                   9.9761(3)
_cell_length_c                   24.4467(8)
_cell_measurement_temperature    500
_cell_volume                     1844.56(10)
_computing_cell_refinement       'SP (Nishibori <i>et al.</i>, 2007)'
_computing_data_collection
'local software (Nishibori <i>et al.</i>, 2001)'
_computing_data_reduction        Missing
_computing_molecular_graphics
;
PyMOL (DeLano, 2002) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SP (Nishibori <i>et al.</i>, 2007)'
_computing_structure_solution    'GAIA (Nishibori, Ogura <i>et al.</i>, 2008)'
_diffrn_ambient_temperature      500
_diffrn_measurement_device_type  'large Debye-Scherrer camera'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00164
_exptl_absorpt_coefficient_mu    2.088
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             800.0
_pd_block_diffractogram_id
2013-03-03T09:00|14FcPhAq-500|E._Nishibori|LDScamera.BL02B2.SPring8
_pd_char_colour                  brown
_pd_meas_2theta_range_inc        0.010
_pd_meas_2theta_range_max        75.09
_pd_meas_2theta_range_min        0.010
_pd_meas_number_of_points        7509
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_inc        0.010
_pd_proc_2theta_range_max        39.200
_pd_proc_2theta_range_min        1.700
_pd_proc_info_data_reduction     none
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'split-Pearson7 and polynomial function'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     split-Pearson7
_pd_proc_ls_prof_R_factor        0.005
_pd_proc_ls_prof_wR_expected     0.006
_pd_proc_ls_prof_wR_factor       0.007
_pd_proc_wavelength              1.00164
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              3
_pd_spec_size_equat              0.4
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.44
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     264
_refine_ls_number_restraints     402
_refine_ls_restrained_S_all      1.2
_refine_ls_R_factor_all          0.031
_refine_ls_shift/su_max          0.02
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            fa3318.cif
_cod_data_source_block           I_500K
_cod_original_cell_volume        1844.56(5)
_cod_database_code               2019032