trans-Diaquatetrakis(tetrahydrofuran-κO)iron(II) μ-carbonyl-tetradecacarbonyltetrachlorido-μ-dimethylsilanediolato-tetragalliumtetrairon(7 Ga–Fe)(Fe–Fe) tetrahydrofuran tetrasolvate
Demmin, Mary Elizabeth; Bauer, Cary; Ruf, Michael; Harakas, George N.; IUCrData 9 (2024) x240620–; doi:10.1107/S2414314624006205

data_1572025
_publ_section_title
;
 trans-Diaquatetrakis(tetrahydrofuran-\kO)iron(II)
 \m-carbonyl-tetradecacarbonyltetrachlorido-\m-dimethylsilanediolato-tetragalliumtetrairon(7
 Ga--Fe)(Fe--Fe) tetrahydrofuran tetrasolvate
;
_journal_coeditor_code           BT4151
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x240620
_journal_paper_doi               10.1107/S2414314624006205
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac
;
[Fe (C4 H8 O1)4 (H2 O1)2] [Fe4 Ga4 (C2 H6 O2 Si) Cl4 (C O)15] , 4C4 H8 O1
;
_chemical_formula_moiety
'C17 H6 Cl4 Fe4 Ga4 O17 Si 2-, C32 H68 Fe O10 2+'
_chemical_formula_sum            'C49 H74 Cl4 Fe5 Ga4 O27 Si'
_chemical_formula_weight         1823.10
_chemical_name_systematic
;<i>trans</i>-Diaquatetrakis(tetrahydrofuran-\k<i>O</i>)iron(II)
\m-carbonyl-tetradecacarbonyltetrachlorido-\m-dimethylsilanediolato-tetragalliumtetrairon(7 <i>Ga</i>--<i>Fe</i>)(<i>Fe</i>--<i>Fe</i>)
tetrahydrofuran tetrasolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 95.5629(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1954(6)
_cell_length_b                   15.2657(7)
_cell_length_c                   39.0300(16)
_cell_measurement_reflns_used    9631
_cell_measurement_temperature    203.(2)
_cell_measurement_theta_max      27.7657
_cell_measurement_theta_min      2.4570
_cell_volume                     7232.0(6)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2019)
;
_computing_molecular_graphics
;
<i>ShelXle</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      203.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest Eco, Photon II 7'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            157023
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.87
_diffrn_source_current           20.0
_diffrn_source_power             1.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.675
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.522
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         17970
_refine_ls_number_restraints     471
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+9.8448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                14164
_reflns_number_total             17970
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4151.cif
_cod_data_source_block           I
_cod_database_code               1572025
_shelx_hkl_checksum              42287
_shelx_res_checksum              71458