Tetracarbonyldi-μ-chlorido-dichloridobis(η^5^-cyclopentadienyl)diirondigallium(2 <i>Fe{—</i>Ga})
Harakas, George N.; Demmin, Mary Elizabeth; IUCrData 7 (2022) x220832–; doi:10.1107/S241431462200832X

data_1567533
_publ_section_title
;
 Tetracarbonyldi-\m-chlorido-dichloridobis(\h^5^-cyclopentadienyl)diirondigallium(2
 <i>Fe{---</i>Ga})
;
_journal_coeditor_code           BT4125
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x220832
_journal_paper_doi               10.1107/S241431462200832X
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          '[Fe2 Ga2 (C5 H5)2 Cl4 (C O)4]'
_chemical_formula_moiety         'C14 H10 Cl4 Fe2 Ga2 O4'
_chemical_formula_sum            'C14 H10 Cl4 Fe2 Ga2 O4'
_chemical_formula_weight         635.16
_chemical_name_systematic
'Tetracarbonyldi-\m-chlorido-dichloridobis(\h^5^-cyclopentadienyl)diirondigallium(2 <i>Fe---Ga</i>)'
_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   geom
_cell_angle_alpha                90
_cell_angle_beta                 91.2180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3567(3)
_cell_length_b                   7.0331(2)
_cell_length_c                   16.5792(6)
_cell_measurement_reflns_used    9746
_cell_measurement_temperature    198.(2)
_cell_measurement_theta_max      41.9765
_cell_measurement_theta_min      2.8964
_cell_volume                     974.20(6)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (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      198.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest Eco, Photon II 7'
_diffrn_measurement_method       'phi and \w scans'
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            100078
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         43.13
_diffrn_reflns_theta_min         2.46
_diffrn_source_current           20.0
_diffrn_source_power             0.88
_diffrn_source_voltage           44
_exptl_absorpt_coefficient_mu    4.761
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.991
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         7242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0255P)^2^+0.9013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                5892
_reflns_number_total             7242
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4125sup1.cif
_cod_data_source_block           I
_cod_database_code               1567533
_shelx_hkl_checksum              26101
_shelx_res_checksum              75172
_cod_database_fobs_code 1567533