C24H16FeMoN2O4
Butler, Ian. R.; Hursthouse, Michael B.; Coles, Simon J.; Crystal Structure Report Archive  (1995) 800–; doi:

data_1519158
_publ_section_title
;
 C24H16FeMoN2O4
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              800
_journal_year                    1995
_chemical_formula_sum            'C24 H16 Fe Mo N2 O4'
_chemical_formula_weight         548.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.693(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.839(4)
_cell_length_b                   12.9785(10)
_cell_length_c                   12.9803(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2152.3(7)
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.1964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8753
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.291
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.760
_refine_ls_goodness_of_fit_obs   0.924
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.844
_refine_ls_restrained_S_obs      0.924
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_obs          0.0409
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0096P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0872
_refine_ls_wR_factor_obs         0.0772
_reflns_number_observed          2076
_reflns_number_total             3221
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            eCrystal-800.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Butler, Ian. R. and Hursthouse, Michael B. and Coles, Simon J. (1995) 
University of Southampton, Crystal Structure Report Archive.

http://ecrystals.chem.soton.ac.uk/800/

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 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        2152.2(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1519158