Modulation of iron reduction potential by deprotonation at a remote site
Carina, Riccardo F.; Verzegnassi, Ludovica; Williams, Alan F.; Bernardinelli, Gérald; Chemical Communications  (1998) 2681–; doi:10.1039/a807321j

data_7110366
_publ_section_title
;
 Modulation of iron reduction potential by deprotonation at a remote site
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2681
_journal_paper_doi               10.1039/a807321j
_journal_year                    1998
_chemical_formula_moiety
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Fe(C11H7N5)2 [Na(H2O)4]0.5 [Na(CH3CN)4(C4H8O)2]0.5
;
_chemical_formula_sum            'C30 H32 Fe N12 Na O3'
_chemical_formula_weight         343.7
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             1998-09-04
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             1998-09-09
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.3185(5)
_cell_length_b                   13.3185(5)
_cell_length_c                   19.4550(10)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    200
_cell_measurement_theta_max      36.5
_cell_measurement_theta_min      26.5
_cell_volume                     3451.0(3)
_computing_cell_refinement       xtal_latcon
_computing_data_collection       Stoe_Stadi-4
_computing_molecular_graphics    xtal_GX3_ORTEP
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    'Multan 87'
_diffrn_measurement_device_type  Stoe_Stadi-4_4-circle_diffractometer
_diffrn_measurement_method       \w-1.0_\q_scans
_diffrn_radiation_type           'X-ray tube CuK\a'
_diffrn_radiation_wavelength     1.54183
_diffrn_reflns_av_R_equivalents  .078
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4966
_diffrn_reflns_theta_max         54.6
_diffrn_standards_decay_%        8
_diffrn_standards_interval_time  45
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.039
_exptl_absorpt_correction_T_max  .490068
_exptl_absorpt_correction_T_min  .281061
_exptl_absorpt_correction_type   Analytical_integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .362
_refine_diff_density_min         -.565
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       1495(301)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.615
_refine_ls_hydrogen_treatment
;
 THF    : Calculated
 H2O    : Observed and refined with restraints on bond lengths
 Ligand : Observed and refined with restraints on bond lengths and angles
;
_refine_ls_number_parameters     250
_refine_ls_number_reflns         1661
_refine_ls_R_factor_gt           .051
_refine_ls_shift/su_max          .185
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2(Fo)+0.0002(Fo^2)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .046
_reflns_number_gt                1661
_reflns_number_total             2446
_reflns_threshold_expression     refl_observed_if_F____>_4.00_sigma(F___)
_cod_data_source_file            807321jsup1.cif
_cod_data_source_block           ARDO
_cod_depositor_comments
;
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_sg_symbol_H-M      'P-421c  No 114'
_cod_original_formula_sum        'C30 H32 N12 O3 Na Fe'
_cod_database_code               7110366