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_4088181
_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         '(C8 H20 N +) (C14 P Fe4 O14 -)'
_chemical_formula_sum            'C22 H20 Fe4 N O14 P'
_chemical_formula_weight         776.76
_chemical_name_systematic
;
 Tetraethylammonium (?2-carbonyl)-tridecacarbonyl-phosphorus-tetra-iron
;
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.326(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.113(5)
_cell_length_b                   11.878(6)
_cell_length_c                   25.008(12)
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_cell_measurement_theta_min      1.9
_cell_volume                     2972(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
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_diffrn_measurement_device
;
SCXMini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type
;
Rigaku Mercury2 (2x2 bin mode)
;
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_diffrn_measurement_specimen_support Fiber
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            36556
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.963
_diffrn_reflns_theta_min         1.646
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Brown
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_exptl_crystal_description       'Rectangular prismatic plates'
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_exptl_crystal_size_mid          0.060
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9631
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1636
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+6.0137P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.2475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4337
_reflns_number_total             9631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00906_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        2972(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4088181
_shelx_estimated_absorpt_t_min   0.687
_shelx_estimated_absorpt_t_max   0.980
_shelxl_version_number           2013-2
_shelx_res_checksum              57420
_shelx_hkl_checksum              75764