β-Nitro Derivatives of Iron Corrolates
Sara Nardis; Manuela Stefanelli; Pruthviraj Mohite; Giuseppe Pomarico; Luca Tortora; Machima Manowong; Ping Chen; Karl M. Kadish; Frank R. Fronczek; Gregory T. McCandless; Kevin M. Smith; Roberto Paolesse; Inorganic Chemistry 51 (2012) 3910–3920; doi:10.1021/ic3002459

data_4328728
_publ_section_title
;
 \b-Nitro Derivatives of Iron Corrolates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3910
_journal_page_last               3920
_journal_paper_doi               10.1021/ic3002459
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C37 H21 Fe N7 O5'
_chemical_formula_sum            'C37 H21 Fe N7 O5'
_chemical_formula_weight         699.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-01-05 # Formatted by publCIF
;
_cell_angle_alpha                74.161(5)
_cell_angle_beta                 77.960(4)
_cell_angle_gamma                80.100(5)
_cell_formula_units_Z            4
_cell_length_a                   10.4813(15)
_cell_length_b                   14.3141(15)
_cell_length_c                   21.830(3)
_cell_measurement_reflns_used    17813
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.546
_cell_volume                     3058.4(7)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Nonius KappaCCD diffractometer (with an Oxford Cryosystems cryostream cooler)
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35466
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.9468
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         17810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                9725
_reflns_number_total             17810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3002459_si_002.cif
_cod_data_source_block           roberto44,LT0411-11
_cod_original_cell_volume        3058.5(6)
_cod_database_code               4328728