Poly[octacarbonylheptakis(tetrahydrofuran)diironmanganesedisodium(2 Mn—Fe)]
Harakas, George N.; Whittlesey, Bruce R.; IUCrData 6 (2021) x210845–; doi:10.1107/S2414314621008452

data_1564428
_publ_section_title
;
 Poly[octacarbonylheptakis(tetrahydrofuran)diironmanganesedisodium(2
 Mn---Fe)]
;
_journal_coeditor_code           TK4070
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x210845
_journal_paper_doi               10.1107/S2414314621008452
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          '[Fe2 Mn Na2 (C4 H8 O)7 (C O)8]'
_chemical_formula_moiety         'C36 H56 Fe2 Mn Na2 O15'
_chemical_formula_sum            'C36 H56 Fe2 Mn Na2 O15'
_chemical_formula_weight         933.36
_chemical_name_common            Na2Mn(THF)7[Fe2(CO)8]
_chemical_name_systematic
'Poly[octacarbonylheptakis(tetrahydrofuran)diironmanganesedisodium(2 <i>Mn</i>---<i>Fe</i>)]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                95.154(5)
_cell_angle_beta                 92.640(5)
_cell_angle_gamma                99.414(5)
_cell_formula_units_Z            2
_cell_length_a                   9.3839(11)
_cell_length_b                   9.9442(11)
_cell_length_c                   24.348(3)
_cell_measurement_reflns_used    9427
_cell_measurement_temperature    228.(2)
_cell_measurement_theta_max      29.7294
_cell_measurement_theta_min      2.7682
_cell_volume                     2228.1(5)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>shelXle</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_refinement
;
<i>SHELXL2018/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      228.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Quest Eco, Photon PII 7'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            154320
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         29.89
_diffrn_reflns_theta_min         2.33
_diffrn_source_current           5.0
_diffrn_source_power             0.10
_diffrn_source_voltage           20
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.310
_refine_diff_density_max         0.885
_refine_diff_density_min         -1.775
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         12761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0897
_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^)+(0.0431P)^2^+11.8029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2031
_refine_ls_wR_factor_ref         0.2169
_reflns_number_gt                10027
_reflns_number_total             12761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4070sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2228.1(4)
_cod_database_code               1564428
_cod_database_fobs_code          1564428
_shelx_hkl_checksum              33562
_shelx_res_checksum              7083