C24H16CrFeN2O4
Butler, Ian. R.; Coles, Simon J.; Hursthouse, Michael B.; Crystal Structure Report Archive  (1995) 756–; doi:

data_1519155
_publ_section_title
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 C24H16CrFeN2O4
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              756
_journal_year                    1995
_chemical_formula_sum            'C24 H16 Cr Fe N2 O4'
_chemical_formula_weight         504.24
_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                 94.119(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.779(3)
_cell_length_b                   13.0204(15)
_cell_length_c                   12.8041(13)
_cell_measurement_temperature    150(2)
_cell_volume                     2124.9(6)
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7164
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.228
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_obs          0.0396
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0956
_refine_ls_wR_factor_obs         0.0943
_reflns_number_observed          2676
_reflns_number_total             3223
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            eCrystal-756.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. (1995) 
University of Southampton, Crystal Structure Report Archive. 

http://ecrystals.chem.soton.ac.uk/756/
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_cod_original_cell_volume        2125.0(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1519155