Anisotropic thermal motion in transition-metal carbonyls from experiments and ab initio theory.
Deringer, Volker L.; Wang, Ai; George, Janine; Dronskowski, Richard; Englert, Ulli; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13680–13685; doi:10.1039/c6dt02487d

data_7040100
_publ_section_title
;
 Anisotropic thermal motion in transition-metal carbonyls from experiments
 and ab initio theory.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13680
_journal_page_last               13685
_journal_paper_doi               10.1039/c6dt02487d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C6 Cr O6'
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_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2n'
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_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
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_audit_update_record
;
2016-06-17 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
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_diffrn_measured_fraction_theta_max 0.974
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_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0531P)^2^+0.1848P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
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_reflns_number_gt                4212
_reflns_number_total             5016
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02487d2.cif
_cod_data_source_block           CrCO6_110degree
_cod_depositor_comments
'Adding full bibliography for 7040100--7040101.cif.'
_cod_database_code               7040100
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