Cyanide Ligand Assembly by Carbon Atom Transfer to an Iron Nitride.
Martinez, Jorge L.; Lin, Hsiu-Jung; Lee, Wei-Tsung; Pink, Maren; Chen, Chun-Hsing; Gao, Xinfeng; Dickie, Diane A.; Smith, Jeremy M.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b08704

data_4126489
_publ_section_title
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 Cyanide Ligand Assembly by Carbon Atom Transfer to an Iron Nitride.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b08704
_journal_year                    2017
_chemical_formula_sum            'C33 H50 B Fe N7'
_chemical_formula_weight         611.46
_chemical_name_common            WTL-67
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
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_cell_length_a                   10.302(2)
_cell_length_b                   10.302(2)
_cell_length_c                   19.677(4)
_cell_measurement_reflns_used    1165
_cell_measurement_temperature    100.(2)
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_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.0'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT, VERSION 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f and\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
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_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_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^)+(0.1387P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2492
_reflns_number_gt                928
_reflns_number_total             1758
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b08704_si_002.cif
_cod_data_source_block           jsNMSUwtl67
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1808.6(8)
_cod_database_code               4126489
_shelx_res_checksum              25920
_shelx_hkl_checksum              42649
_shelx_fab_checksum              24091