11-Bromo-1-ferrocenylundecan-1-one
McAdam, C. John; Robinson, Brian H.; Simpson, Jim; Acta Crystallographica Section E 63 (2007) m1362–m1362; doi:10.1107/S1600536807016510

data_2213349
_publ_section_title
;
 11-Bromo-1-ferrocenylundecan-1-one
;
_journal_coeditor_code           HB2360
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1362
_journal_page_last               m1362
_journal_paper_doi               10.1107/S1600536807016510
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe (C5 H5) (C15 H24 Br O)]'
_chemical_formula_moiety         'C21 H29 Br Fe O'
_chemical_formula_sum            'C21 H29 Br Fe O'
_chemical_formula_weight         433.20
_chemical_name_systematic
;
11-Bromo-1-ferrocenylundecan-1-one
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.576(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6027(2)
_cell_length_b                   9.8858(4)
_cell_length_c                   35.0048(15)
_cell_measurement_reflns_used    6638
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      32.03
_cell_measurement_theta_min      2.37
_cell_volume                     1936.86(13)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material
;
SHELXL97, enCIFer (Allen <i>et al.</i>,  2004), PLATON (Spek,
2003) and
PARST (Nardelli, 1995)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) and TITAN2000'
_computing_structure_solution
'SHELXS97 (Sheldrick, 1997) and TITAN2000 (Hunter & Simpson, 1999)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            37380
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         34.65
_diffrn_reflns_theta_min         1.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.846
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.971
_refine_diff_density_min         -2.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         7152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0441P)^2^+2.8882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                5902
_reflns_number_total             7152
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2360.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213349
_cod_database_fobs_code          2213349