New Main-Group-Element-Rich nido-Octahedral Cluster System: Synthesis and Characterization of [Et4N][Fe2(CO)6(μ3-As){μ3-EFe(CO)4}2].
Schipper, Desmond E.; Ikhlef, Djamila; Khalal, Samila; Saillard, Jean-Yves; Whitmire, Kenton H.; Inorganic chemistry 55 (2016) 6679–6684; doi:10.1021/acs.inorgchem.6b00921

data_4348050
_publ_section_title
;
 New Main-Group-Element-Rich nido-Octahedral Cluster System: Synthesis and
 Characterization of [Et4N][Fe2(CO)6(\m3-As){\m3-EFe(CO)4}2].
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6679
_journal_page_last               6684
_journal_paper_doi               10.1021/acs.inorgchem.6b00921
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '(C8 H20 N +) (C14 As1.83 Fe4 O14 P1.17 -)'
_chemical_formula_sum            'C22 H20 As1.83 Fe4 N O14 P1.17'
_chemical_formula_weight         918.91
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                68.272(11)
_cell_angle_beta                 81.975(12)
_cell_angle_gamma                75.414(13)
_cell_formula_units_Z            2
_cell_length_a                   9.736(3)
_cell_length_b                   13.570(4)
_cell_length_c                   13.803(5)
_cell_measurement_reflns_used    4557
_cell_measurement_temperature    173
_cell_measurement_theta_max      31.7
_cell_measurement_theta_min      1.7
_cell_volume                     1637.3(9)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device
;
SCXMini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type
;
Rigaku Mercury2 (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21194
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.883
_diffrn_reflns_theta_min         2.422
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    3.687
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_description       Rhombs
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         10313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0314P)^2^+0.4153P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6821
_reflns_number_total             10313
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00921_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1637.2(9)
_cod_database_code               4348050
_shelx_estimated_absorpt_t_min   0.404
_shelx_estimated_absorpt_t_max   0.837
_shelxl_version_number           2013-2
_shelx_res_checksum              46774
_shelx_hkl_checksum              5046