Ferrocenyl−Naphthalimide Donor−Acceptor Dyads with Aromatic Spacer Groups
McAdam, C. John; Robinson, Brian H.; Simpson, Jim; Tagg, Tei; Organometallics 29 (2010) 2474–; doi:10.1021/om1000452

data_4065640
_publ_section_title
;
 Ferrocenyl&#x2212;Naphthalimide Donor&#x2212;Acceptor Dyads with Aromatic
 Spacer Groups
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2474
_journal_paper_doi               10.1021/om1000452
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C24 H19 Br Fe'
_chemical_formula_sum            'C24 H19 Br Fe'
_chemical_formula_weight         443.15
_chemical_name_systematic
; 
(E)-4-bromo-4'-(ethenylferrocenyl)biphenyl 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 95.268(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.0896(2)
_cell_length_b                   7.8142(2)
_cell_length_c                   18.7986(6)
_cell_measurement_reflns_used    6483
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      63.37
_cell_measurement_theta_min      4.35
_cell_volume                     890.76(5)
_computing_cell_refinement       'APEXII & SAINT V7.12A (Bruker  2004)'
_computing_data_collection       'APEXII V1.0-27 (Bruker 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-Nonius APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16393
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.094
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack(1983) 432 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.011(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3517
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+0.8851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                3426
_reflns_number_total             3517
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om1000452_si_001.cif
_cod_data_source_block           Structure2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4065640