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_7012774
_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            'C21 H14 Fe N6 O6'
_chemical_formula_weight         502.23
_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                84.22(9)
_cell_angle_beta                 63.69(8)
_cell_angle_gamma                67.82(8)
_cell_formula_units_Z            2
_cell_length_a                   10.540(7)
_cell_length_b                   10.754(8)
_cell_length_c                   10.977(9)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.1
_cell_volume                     1029.5(17)
_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      160(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_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  0.1007
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7381
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_time  'every frame'
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         2793
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1454P)^2^+0.1559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.1878
_reflns_number_gt                2389
_reflns_number_total             2793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300960m.txt
_cod_data_source_block           (2)
_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        1029.4(13)
_cod_database_code               7012774
_computing_corr_abs              DIFABS