A {Na2Fe10} isobutyrate cluster, interlinked into 1D chains
Podgornii, Daniel; van Leusen, Jan; Kravtsov, Victor Ch.; Kögerler, Paul; Baca, Svetlana G.; CrystEngComm 23 (2021) 5153–5156; doi:10.1039/D1CE00777G

data_7243248
_publ_section_title
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 A {Na2Fe10} isobutyrate cluster, interlinked into 1D chains
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5153
_journal_page_last               5156
_journal_paper_doi               10.1039/D1CE00777G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C73 H126 Fe10 N4 Na2 O41'
_chemical_formula_weight         2320.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-08 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.576(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.2017(13)
_cell_length_b                   18.1205(12)
_cell_length_c                   24.0709(10)
_cell_measurement_reflns_used    2219
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.7000
_cell_measurement_theta_min      3.0870
_cell_volume                     10588.7(10)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
;
_computing_molecular_graphics    Mercury
_computing_publication_material  'Word 2016'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHEXS
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.1612
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18859
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         3.062
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       prizm
_exptl_crystal_F_000             4808
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.95503
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         9353
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1622
_refine_ls_R_factor_gt           0.0748
_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^)+(0.0313P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4589
_reflns_number_total             9353
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00777g2.cif
_cod_data_source_block           V_5883_PD
_cod_depositor_comments          'Adding full bibliography for 7243248.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7243248
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.871
_shelx_res_checksum              60867
_shelx_hkl_checksum              62544