Transformations in Transition-Metal Carbonyls Containing Arsenic: Exploring the Chemistry of [Et4N]2[HAs{Fe(CO)4}3] in the Search for Single-Source Precursors for Advanced Metal Pnictide Materials
Schipper, Desmond E.; Young, Benjamin E.; Whitmire, Kenton H.; Organometallics 35 (2016) 471–; doi:10.1021/acs.organomet.5b00906

data_4088179
_publ_section_title
;
 Transformations in Transition-Metal Carbonyls Containing Arsenic:
 Exploring the Chemistry of [Et4N]2[HAs{Fe(CO)4}3] in the Search for
 Single-Source Precursors for Advanced Metal Pnictide Materials
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              471
_journal_paper_doi               10.1021/acs.organomet.5b00906
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C16 As Fe3 Mn O16'
_chemical_formula_sum            'C16 As Fe3 Mn O16'
_chemical_formula_weight         745.57
_chemical_name_systematic
;
 (?4-arsenic)-hexadecacarbonyl-tri-iron-manganese
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_cell_volume                     2328.8(17)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.995
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;
SCXMini: Fixed Chi 2 circle
;
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;
Rigaku Mercury2 (2x2 bin mode)
;
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_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.967
_diffrn_reflns_theta_min         1.989
_diffrn_source                   Sealed-Tube
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Red
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_exptl_crystal_description       Rhombs
_exptl_crystal_F_000             1440
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_exptl_crystal_size_mid          0.200
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_refine_ls_number_reflns         7785
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.3648P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1115
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5878
_reflns_number_total             7785
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00906_si_002.cif
_cod_data_source_block           X
_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        2328.7(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4088179
_shelx_estimated_absorpt_t_min   0.513
_shelx_estimated_absorpt_t_max   0.774
_shelxl_version_number           2013-2
_shelx_res_checksum              42689
_shelx_hkl_checksum              2193