Sodium Bis(dipicolinato)ferrate(III) Dihydrate
Cousson, A.; Nectoux, F.; Robert, F.; Rizkalla, E. N.; Acta Crystallographica Section C 51 (1995) 838–840; doi:10.1107/S0108270194005561

data_2003475
_publ_section_title
;
 Sodium Bis(dipicolinato)ferrate(III) Dihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              838
_journal_page_last               840
_journal_paper_doi               10.1107/S0108270194005561
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C14 H10 Fe N2 Na O10'
_chemical_formula_weight         445.07
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90.000
_cell_angle_beta                 93.12(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   14.904(4)
_cell_length_b                   12.434(2)
_cell_length_c                   8.645(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.8
_cell_measurement_theta_min      15
_cell_volume                     1599.7(7)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'CRYSTALS (Watkins, Carruthers & Betteridge, 1985)'
_computing_molecular_graphics    'CRYSTALS '
_computing_publication_material  'CRYSTALS '
_computing_structure_refinement  'CRYSTALS '
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       '  Enraf-nonius CAD4 '
_diffrn_measurement_method       \w-2\q
_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  0.03
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2151
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        <0.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  1.165
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.85
_exptl_crystal_description       prism
_exptl_crystal_F_000             901.61
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.08
_refine_diff_density_min         -0.3
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_abs_structure_Rogers  1.000
_refine_ls_extinction_coef       621.1(248)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.08
_refine_ls_hydrogen_treatment    'One U~eq~ value for all H atoms'
_refine_ls_number_parameters     289
_refine_ls_number_reflns         1783
_refine_ls_restrained_S_obs      1.0
_refine_ls_R_factor_obs          0.0306
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'Chebychev weighting scheme with parameters 6.25'
_refine_ls_wR_factor_obs         0.0343
_reflns_number_observed          1783
_reflns_number_total             1934
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            mu1094.cif
_cod_data_source_block           mu1094a
_cod_depositor_comments
;
 Moving the _atom_type_scat_source data item into the _atom_type loop.
 All entries of the loop were assumed to have the same _atom_type_scat_source
 data item value.

 Antanas Vaitkus,
 2017-01-11

 Moving the _atom_type_scat_dispersion_real and
 _atom_type_scat_dispersion_imag data items into the _atom_type
 loop.

 Antanas Vaitkus,
 2017-01-11
;
_cod_original_cell_volume        1599.69
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C14 H10 Fe1 N2 Na1 O10'
_cod_database_code               2003475