Synthesis and structural characterisation of transition metal fluoride sulfates.
Marshall, Kayleigh L.; Wang, Qianlong; Sullivan, Hannah S. I.; Weller, Mark T.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8854–8861; doi:10.1039/c6dt00582a

data_7039124
_publ_section_title
;
 Synthesis and structural characterisation of transition metal fluoride
 sulfates.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8854
_journal_page_last               8861
_journal_paper_doi               10.1039/c6dt00582a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C6 H16 F Fe N2 O8 S2'
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_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_Hall  '-P 2ybc'
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;
2016-02-08 deposited with the CCDC.
2016-04-22 downloaded from the CCDC.
;
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_cell_volume                     1268.59(6)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_detector_area_resol_mean 8.1150
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual Cu at zero, EosS2'
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_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0247
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_diffrn_source                   'sealed X-ray tube'
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    2.006
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0423
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+4.3394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
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_reflns_Friedel_coverage         0.000
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00582a2.cif
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'Adding full bibliography for 7039123--7039127.cif.'
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