Oxygen-independent photonuclease activity of a new iron(ii) complex
de Souza, Bernardo; Xavier, Fernando R.; Peralta, Rosely A.; Bortoluzzi, Adailton J.; Conte, Gilmar; Gallardo, Hugo; Fischer, Franciele L.; Bussi, Giselle; Terenzi, Hernán; Neves, Ademir; Chemical Communications 46 (2010) 3375–3377; doi:10.1039/b922560a

data_7105488
_publ_section_title
;
 Oxygen-independent photonuclease activity of a new iron(ii) complex
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              3375
_journal_page_last               3377
_journal_paper_doi               10.1039/b922560a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C40 H30 F12 Fe N12 O2 P2 S5'
_chemical_formula_weight         1216.85
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                81.74(1)
_cell_angle_beta                 77.95(1)
_cell_angle_gamma                79.67(1)
_cell_formula_units_Z            2
_cell_length_a                   12.097(1)
_cell_length_b                   12.390(1)
_cell_length_c                   16.561(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.95
_cell_measurement_theta_min      3.98
_cell_volume                     2373.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_method       `\w--2\q
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8654
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         8339
_refine_ls_number_restraints     690
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0604P)^2^+1.9021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                4964
_reflns_number_total             8339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922560a.txt
_cod_data_source_block           Complex(1)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105488