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_7039126
_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            'C10 H10 F2 N2 O8 S2 Ti'
_chemical_formula_weight         436.22
_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
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;
2016-02-08 deposited with the CCDC.
2016-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                112.888(7)
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_cell_volume                     371.11(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150.2(5)
_diffrn_detector_area_resol_mean 8.0734
_diffrn_measured_fraction_theta_full 0.998
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_diffrn_measurement_device_type  'New Xcalibur, EosS2'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.383
_diffrn_reflns_theta_min         3.990
_diffrn_source                   'Enhance (Mo) X-ray source'
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_exptl_absorpt_correction_T_min  0.98969
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_description       Prism
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_refine_diff_density_max         0.439
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         1772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0376P)^2^+0.1920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1520
_reflns_number_total             1772
_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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