Effect of bridging ligand structure on the thermal stability and DNA binding properties of iron(ii) triple helicates
Parajó, Yolanda; Malina, Jaroslav; Meistermann, Isabelle; Clarkson, Guy J.; Pascu, Mirela; Rodger, Alison; Hannon, Michael J.; Lincoln, Per; Dalton Transactions  (2009) 4868–4874; doi:10.1039/b822039e

data_7001544
_publ_section_title
;
 Effect of bridging ligand structure on the thermal stability and DNA
 binding properties of iron(ii) triple helicates
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              4868
_journal_page_last               4874
_journal_paper_doi               10.1039/b822039e
_journal_year                    2009
_chemical_formula_sum            'C85.25 H69.93 B4 F16 Fe2 N14.7 S3'
_chemical_formula_weight         1855.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 103.689(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.898(6)
_cell_length_b                   14.233(5)
_cell_length_c                   32.457(10)
_cell_measurement_reflns_used    4237
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.672
_cell_measurement_theta_min      2.457
_cell_volume                     8482(5)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       '\w 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  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            28402
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_correction_T_min  0.8036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3793
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10463
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+29.4487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1856
_reflns_number_gt                6182
_reflns_number_total             10463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822039e.txt
_cod_data_source_block           mir31
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      C2/c
_cod_original_formula_sum        'C85.25 H69.93 B4 F16 Fe2 N14.70 S3'
_cod_database_code               7001544