2-Chloro-1-ferrocenylethanol
McAdam, C. John; Simpson, Jim; IUCrData 1 (2016) x160102–; doi:10.1107/S2414314616001024

data_1542470
_publ_section_title
;
 2-Chloro-1-ferrocenylethanol
;
_journal_coeditor_code           HB4003
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x160102
_journal_paper_doi               10.1107/S2414314616001024
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Fe (C5 H5) (C7 H8 Cl O)]'
_chemical_formula_moiety         'C12 H13 Cl Fe O'
_chemical_formula_sum            'C12 H13 Cl Fe O'
_chemical_formula_weight         264.52
_chemical_name_systematic
;
2-Chloro-1-ferrocenylethanol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.737(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0366(4)
_cell_length_b                   7.6215(5)
_cell_length_c                   23.0837(14)
_cell_measurement_reflns_used    8579
_cell_measurement_temperature    92(2)
_cell_measurement_theta_max      32.27
_cell_measurement_theta_min      2.81
_cell_volume                     1061.55(12)
_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
;
SHELXL2014 (Sheldrick, 2015b), enCIFer (Allen <i>et al.</i>,
2004),
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b) and <i>TITAN2000</i> (Hunter & Simpson,
1999)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      92(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.911
_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  0.0266
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            19263
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.503
_diffrn_reflns_theta_min         3.532
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.804476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2011)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.881
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         3807
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+1.2107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                3355
_reflns_number_total             3807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4003sup1.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 1542470.cif.'
_cod_database_code               1542470
_shelx_estimated_absorpt_t_min   0.590
_shelx_estimated_absorpt_t_max   0.828
_shelx_hkl_checksum              6436
_shelx_res_checksum              88233