1-(2,2-bis(Pyrid-2-yl)ethenyl)ferrocene
Tucker, J. H. R.; Hursthouse, Michael B.; Coles, Simon J.; Carr, J. D.; Crystal Structure Report Archive  (1997) 90–; doi:

data_1519187
_publ_section_title
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 1-(2,2-bis(Pyrid-2-yl)ethenyl)ferrocene
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              90
_journal_year                    1997
_chemical_formula_sum            'C22 H18 Fe N2'
_chemical_formula_weight         366.23
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5921(11)
_cell_length_b                   14.9902(9)
_cell_length_c                   15.372(2)
_cell_measurement_reflns_used    7635
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      1.90
_cell_volume                     1749.4(4)
_computing_cell_refinement       'MADNESS (Pflugrath & Messerschmidt, 1989)'
_computing_data_collection       'MADNESS (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'MADNESS (Pflugrath & Messerschmidt, 1989)'
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Nonius FAST TV area detector'
_diffrn_measurement_method       '\F & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR571 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_sigmaI/netI    0.1224
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7635
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.887
_refine_ls_goodness_of_fit_obs   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2717
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.946
_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_obs          0.0422
_refine_ls_shift/esd_max         -0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0962
_refine_ls_wR_factor_obs         0.0937
_reflns_number_observed          2100
_reflns_number_total             2717
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            eCrystal-90.cif
_cod_data_source_block           97src216
_cod_depositor_comments
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Citation :
Tucker, J. H. R. and Hursthouse, Michael B. and Coles, Simon J. and 
Carr, J. D. (1997) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/90)

More at:
http://ecrystals.chem.soton.ac.uk/90/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1519187