Copper-promoted reductive homocoupling of quasi-aromatic iron(II) clathrochelates: boosting the inhibitory activity in a transcription assay
O. A. Varzatskii; V. V. Novikov; S. V. Shulga; A. S. Belov; A. V. Vologzhanina; V. V. Negrutska; I. Y. Dubey; Yu. N. Bubnov; Ya. Z. Voloshin; Chem. Commun. 50 (2014) 3166–; doi:10.1039/c3cc47018k

data_7112087
_publ_section_title
;
 Copper-promoted reductive homocoupling of quasi-aromatic iron(II)
 clathrochelates: boosting the inhibitory activity in a transcription
 assay
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              3166
_journal_paper_doi               10.1039/c3cc47018k
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C30 H20 B2 Br2 F2 Fe N6 O6, C H2 Cl2 '
_chemical_formula_sum            'C31 H22 B2 Br2 Cl2 F2 Fe N6 O6'
_chemical_formula_weight         920.74
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.463(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.913(2)
_cell_length_b                   17.521(2)
_cell_length_c                   16.0443(17)
_cell_measurement_reflns_used    2252
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.81
_cell_measurement_theta_min      2.75
_cell_volume                     3886.3(8)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex II CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57472
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    2.640
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.707
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         9354
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0669
_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^)+(0.1000P)^2^+25.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.1952
_reflns_number_gt                7867
_reflns_number_total             9354
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3cc47018k2.cif
_cod_data_source_block           sh144
_cod_original_cell_volume        3886.1(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7112087