Controlling dinitrogen functionalization at rhenium through alkali metal ion pairing.
Lohrey, Trevor D.; Bergman, Robert G.; Arnold, John; Dalton transactions (Cambridge, England : 2003) 48 (2019) 17936–17944; doi:10.1039/c9dt04489b

data_7703232
_publ_section_title
;
 Controlling dinitrogen functionalization at rhenium through alkali metal
 ion pairing.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17936
_journal_page_last               17944
_journal_paper_doi               10.1039/c9dt04489b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C47 H65 N3 Na O Re'
_chemical_formula_sum            'C47 H65 N3 Na O Re'
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_chemical_properties_physical    Air-sensitive,Moisture-sensitive
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_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2019-07-24 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
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_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
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_diffrn_reflns_theta_min         1.168
_diffrn_source                   'Advanced Light Source, station 12.2.1'
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_exptl_crystal_colour            orange
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'Re-crystallisation from solvent: diethyl ether'
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.369(7)
_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0567P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0920
_reflns_Friedel_coverage         0.941
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_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                16984
_reflns_number_total             17653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04489b2.cif
_cod_data_source_block           shelx_CCDC5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7703232
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              26576