Diversity of the coordination modes of Croconate Violet. Crystal structures, spectroscopic characterization and redox studies of mono-, di- and poly-nuclear iron(ii) complexesElectronic supplementary information (ESI) available: Table S1, hydrogen bonding interactions in the complexes. See http://www.rsc.org/suppdata/dt/b3/b300960m/
Soula, Brigitte; Galibert, Anne Marie; Donnadieu, Bruno; Fabre, Paul-Louis; Dalton Transactions  (2003) 2449–; doi:10.1039/b300960m

data_7012775
_publ_section_title
;
 Diversity of the coordination modes of Croconate Violet. Crystal
 structures, spectroscopic characterization and redox studies of mono-,
 di- and poly-nuclear iron(ii) complexesElectronic supplementary
 information (ESI) available: Table S1, hydrogen bonding interactions
 in the complexes. See http://www.rsc.org/suppdata/dt/b3/b300960m/
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2449
_journal_paper_doi               10.1039/b300960m
_journal_year                    2003
_chemical_formula_sum            'C11 H8 Fe N4 O7'
_chemical_formula_weight         364.06
_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                108.533(13)
_cell_angle_beta                 101.440(13)
_cell_angle_gamma                106.686(12)
_cell_formula_units_Z            2
_cell_length_a                   6.9599(8)
_cell_length_b                   10.9174(11)
_cell_length_c                   11.2349(12)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.05
_cell_volume                     734.85(18)
_computing_cell_refinement       'Stoe IPDS software (Stoe, 1996)'
_computing_data_collection       'Stoe IPDS software (Stoe, 1996)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7260
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_time  'every frame'
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0584P)^2^+0.0335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                2396
_reflns_number_total             2682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300960m.txt
_cod_data_source_block           (3)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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        734.85(14)
_cod_database_code               7012775
_computing_corr_abs              DIFABS