2-Chloro-1-ferrocenylethanone
McAdam, C. John; Simpson, Jim; IUCrData 1 (2016) x152177–; doi:10.1107/S241431461502177X

data_1542491
_publ_section_title
;
 2-Chloro-1-ferrocenylethanone
;
_journal_coeditor_code           WM4003
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x152177
_journal_paper_doi               10.1107/S241431461502177X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Fe (C5 H5) (C7 H6 Cl O)]'
_chemical_formula_moiety         'C12 H11 Cl Fe O'
_chemical_formula_sum            'C12 H11 Cl Fe O'
_chemical_formula_weight         262.51
_chemical_name_systematic
;
2-Chloro-1-ferrocenylethanone
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.728(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4235(4)
_cell_length_b                   9.6339(4)
_cell_length_c                   7.5209(3)
_cell_measurement_reflns_used    8073
_cell_measurement_temperature    92(2)
_cell_measurement_theta_max      33.32
_cell_measurement_theta_min      2.75
_cell_volume                     530.14(4)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2011)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL-2014 (Sheldrick, 2015<i>b</i>), enCIFer (Allen <i>et al.</i>,
2004), PLATON (Spek, 2009), publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>) and <i>TITAN2000</i> (Hunter &
Simpson,
1999)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      92(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.325
_diffrn_reflns_theta_min         3.468
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.639
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.778102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2011)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.429
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.309(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3658
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+0.0787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                3612
_reflns_number_total             3658
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4003sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542491.cif.'
_cod_database_code               1542491
_cod_database_fobs_code          1542491
_shelx_estimated_absorpt_t_min   0.622
_shelx_estimated_absorpt_t_max   0.840
_shelx_hkl_checksum              85714
_shelx_res_checksum              2045