2-[(Ferrocen-1-yl)(hydroxy)methyl]prop-2-enenitrile
Selvanayagam, S.; Ravikumar, K.; Kathiravan, S.; Raghunathan, R.; Acta Crystallographica Section E 69 (2013) m669–; doi:10.1107/S1600536813031218

data_2238954
_publ_section_title
;
 2-[(Ferrocen-1-yl)(hydroxy)methyl]prop-2-enenitrile
;
_journal_coeditor_code           ZQ2212
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m669
_journal_paper_doi               10.1107/S1600536813031218
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Fe (C5 H5) (C9 H8 N O)]'
_chemical_formula_moiety         'C14 H13 Fe N O'
_chemical_formula_sum            'C14 H13 Fe N O'
_chemical_formula_weight         267.10
_chemical_name_systematic
;
2-[(Ferrocen-1-yl)(hydroxy)methyl]prop-2-enenitrile
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                92.09(3)
_cell_angle_beta                 93.81(3)
_cell_angle_gamma                101.09(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4317(15)
_cell_length_b                   8.0137(16)
_cell_length_c                   10.083(2)
_cell_measurement_reflns_used    5048
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.6
_cell_volume                     587.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6351
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.050
_diffrn_reflns_theta_min         2.027
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.512
_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     160
_refine_ls_number_reflns         2683
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0721P)^2^+0.1430P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                2481
_reflns_number_total             2683
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2212.cif
_cod_data_source_block           I
_cod_original_cell_volume        587.3(2)
_cod_database_code               2238954
_shelx_hkl_checksum              26727
_shelx_res_checksum              34471
_shelxl_version_number           20.13