1,1'-Fc(4-C~6~H~4~CO~2~Et)~2~ and its unusual salt derivative with <i>Z</i>' = 5, <i>catena</i>-[Na^+^]~2~[1,1'-Fc(4-C~6~H~4~CO~2~^{-^})~2~]·0.6H~2~O [1,1'-Fc = (η^5^-(C~5~H~4~)~2~Fe]
Gallagher, John F.; Alley, Steven; Brosnan, Marianne; Lough, Alan J.; Acta Crystallographica Section B 66 (2010) 196–205; doi:10.1107/S0108768110004040

data_2104681
_publ_section_title
;
 1,1'-Fc(4-C~6~H~4~CO~2~Et)~2~ and its unusual salt derivative with
 <i>Z</i>' = 5,
 <i>catena</i>-[Na^+^]~2~[1,1'-Fc(4-C~6~H~4~CO~2~^{-^})~2~]&#x00B7;0.6H~2~O
 [1,1'-Fc = (\h^5^-(C~5~H~4~)~2~Fe]
;
_journal_coeditor_code           BK5092
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              196
_journal_page_last               205
_journal_paper_doi               10.1107/S0108768110004040
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C24 H17.2 Fe Na2 O4.6'
_chemical_formula_sum            'C24 H17.2 Fe Na2 O4.6'
_chemical_formula_weight         481.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            40
_cell_length_a                   36.4368(10)
_cell_length_b                   11.5998(4)
_cell_length_c                   45.8014(11)
_cell_measurement_reflns_used    17345
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.6
_cell_volume                     19358.4(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski and Minor, 1997)'
_computing_data_collection       'kappaCCD Server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski and Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009), ORTEX (McArdle, 1995)'
_computing_publication_material  'SHELXL97 and PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Kappa-CCD
_diffrn_measurement_method       '\f, \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1369
_diffrn_reflns_av_sigmaI/netI    0.1682
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            31468
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        1
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9840
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1441
_refine_ls_number_reflns         17082
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.2296
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0499P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                6015
_reflns_number_total             17082
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk5092.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

2023-05-16
Formula fixed to be consistent with given Z
                 miguel
;
_cod_original_formula_sum            'C120 H86 Fe5 Na10 O23'
_cod_original_formula_weight         2405.04
_cod_original_formula_moiety         'C120 H86 Fe5 Na10 O23'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2104681
_cod_database_fobs_code          2104681