1-Ferrocenyl-2-iodoethanone
McAdam, C. John; Robinson, Brian H.; Simpson, Jim; Acta Crystallographica Section E 62 (2006) m2354–m2356; doi:10.1107/S160053680603385X

data_2210348
_publ_section_title
;
 1-Ferrocenyl-2-iodoethanone
;
_journal_coeditor_code           NG2081
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2354
_journal_page_last               m2356
_journal_paper_doi               10.1107/S160053680603385X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe (C5 H5) (C7 H6 I O)]'
_chemical_formula_moiety         'C12 H11 Fe I O'
_chemical_formula_sum            'C12 H11 Fe I O'
_chemical_formula_weight         353.96
_chemical_name_systematic
;
2-iodo-1-ferrocenylethanone
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.252(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.3689(11)
_cell_length_b                   10.6608(12)
_cell_length_c                   21.370(3)
_cell_measurement_reflns_used    8585
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.82
_cell_volume                     2331.5(5)
_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 and enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 1997) and TITAN2000 (Hunter & Simpson,
1999)
;
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34186
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.911
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.310
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0412P)^2^+1.3348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                5112
_reflns_number_total             5352
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2081.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210348
_cod_database_fobs_code          2210348