Crystal structure of (<i>Z</i>)-1-(ferrocenylethynyl)-10-(phenylimino)anthracen-9(10<i>H</i>)-one from synchrotron X-ray powder diffraction
Nishibori, Eiji; Aoyagi, Shinobu; Sakata, Makoto; Sakamoto, Ryota; Nishihara, Hiroshi; Acta Crystallographica Section E 70 (2014) 573–576; doi:10.1107/S1600536814025252

data_2240256
_publ_section_title
;
 Crystal structure of
 (<i>Z</i>)-1-(ferrocenylethynyl)-10-(phenylimino)anthracen-9(10<i>H</i>)-one
 from synchrotron X-ray powder diffraction
;
_journal_coeditor_code           CV5475
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              573
_journal_page_last               576
_journal_paper_doi               10.1107/S1600536814025252
_journal_volume                  70
_journal_year                    2014
_chemical_formula_analytical     'C32 H21 Fe N  O'
_chemical_formula_iupac          '[Fe (C5 H5) (C27 H16 N O)]'
_chemical_formula_moiety         'C32 H21 Fe N  O'
_chemical_formula_structural     'C32 H21 Fe N  O'
_chemical_formula_sum            'C32 H21 Fe N O'
_chemical_formula_weight         491.35
_chemical_name_systematic
;
(<i>Z</i>)-1-(Ferrocenylethynyl)-10-(phenylimino)anthracen-9(10<i>H</i>)-one
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 99.070(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9542(3)
_cell_length_b                   8.5087(2)
_cell_length_c                   16.7212(4)
_cell_measurement_temperature    100
_cell_volume                     2241.51(9)
_computing_cell_refinement
;
<i>SP</i> (Nishibori <i>et al.</i>,  2007)
;
_computing_data_collection
;
local software (Nishibori <i>et al.</i>,  2001)
;
_computing_molecular_graphics
;
<i>PyMOL</i> (DeLano, 2002)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SP</i> (Nishibori <i>et al.</i>,  2007)
;
_computing_structure_solution
;
<i>GAIA</i> (Nishibori <i>et al.</i>,  2008)
;
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'large Debye-Scherrer camera'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80200
_exptl_absorpt_coefficient_mu    0.964
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             1016.0
_pd_block_diffractogram_id
2014-10-22T19:00|1FcAqPHI-100|E._Nishibori|LDScamera.BL02B2.SPring8
_pd_char_colour                  orange
_pd_meas_2theta_range_inc        0.010
_pd_meas_2theta_range_max        78.680
_pd_meas_2theta_range_min        0.010
_pd_meas_number_of_points        7868
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_inc        0.010
_pd_proc_2theta_range_max        50.000
_pd_proc_2theta_range_min        2.000
_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-Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.010
_pd_proc_ls_prof_wR_expected     0.01
_pd_proc_ls_prof_wR_factor       0.020
_pd_proc_wavelength              0.80200
_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         0.208
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.56
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     180
_refine_ls_number_restraints     241
_refine_ls_restrained_S_all      1.8
_refine_ls_R_factor_all          0.040
_refine_ls_shift/su_max          0.02
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cv5475sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C32 H21 Fe N  O'
_cod_database_code               2240256
_cod_database_fobs_code          2240256