C19H15FeNO
Butler, Ian R.; Coles, Simon J.; Hursthouse, Michael B.; Crystal Structure Report Archive  (2005) 1202–; doi:

data_1519754
_publ_section_title
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 C19H15FeNO
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1202
_journal_year                    2005
_chemical_formula_moiety         'C19 H15 Fe N O'
_chemical_formula_sum            'C19 H15 Fe N O'
_chemical_formula_weight         329.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.771(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.608(5)
_cell_length_b                   12.1123(12)
_cell_length_c                   19.7719(18)
_cell_measurement_temperature    293(2)
_cell_volume                     3004.1(13)
_computing_cell_refinement       REFINE
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'ABSURD (Karaulov, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_av_sigmaI/netI    0.2889
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11581
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.04
_exptl_absorpt_correction_T_max  0.8755
_exptl_absorpt_correction_T_min  0.8213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (R.H. Blessing, 1995, 1997)'
_exptl_crystal_colour            unk
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unk
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.694
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.694
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0086P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                2121
_reflns_number_total             4580
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            eCrystal-1202.cif
_cod_data_source_block           s92
_cod_depositor_comments
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Citation :
Butler, Ian R. and Coles, Simon J. and Hursthouse, Michael B. (2005) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1202)

More at:
http://ecrystals.chem.soton.ac.uk/1202/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_cell_volume        3004.0(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1519754