Clusters in bis-tridentate tethered domains of an iron chelating drug †
Henderson, William; Koh, Lip L.; Ranford, John D.; Robinson, Ward T.; Svensson, Jan O.; Vittal, Jagadese J.; Wang, Yu M.; Xu, Yan; Journal of the Chemical Society, Dalton Transactions  (1999) 3341–; doi:10.1039/a904728j

data_7027604
_publ_section_title
;
 Clusters in bis-tridentate tethered domains of an iron chelating
 drug&#x200A;&#x2020;
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3341
_journal_paper_doi               10.1039/a904728j
_journal_year                    1999
_chemical_formula_sum            'C24 H32 Fe N4 O6.5'
_chemical_formula_weight         547.5
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
_cell_angle_beta                 98.48(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.135(2)
_cell_length_b                   19.350(4)
_cell_length_c                   12.405(2)
_cell_measurement_temperature    298
_cell_volume                     2643.6(9)
_computing_cell_refinement       SHELEXTL
_computing_data_collection       SHELEXTL
_computing_data_reduction        SHELEXTL
_computing_molecular_graphics    SHELEXTL
_computing_publication_material  SHELEXTL
_computing_structure_refinement  SHELEXTL
_computing_structure_solution    SHELEXTL
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Siemens R3m/V'
_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  0.034
_diffrn_reflns_av_sigmaI/netI    2639
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4951
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_type   N/A
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       -0.00011(7)
_refine_ls_extinction_expression Fc^*^=Fc[1+0.002xFc^2^\sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.90
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4696
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          1.439
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/[\s^2^(F)+(0.0002)F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                2639
_reflns_number_total             4696
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            904728jsup1.cif
_cod_data_source_block           Complex1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2643.6(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7027604