On the Origin of the Differences in Structure Directing Properties of Polar Metal Oxyfluoride [MOxF6-x](2-) (x = 1, 2) Building Units.
Gautier, Romain; Gautier, Régis; Chang, Kelvin B.; Poeppelmeier, Kenneth R.; Inorganic chemistry 54 (2015) 1712–1719; doi:10.1021/ic5026735

data_4342219
_publ_section_title
;
 On the Origin of the Differences in Structure Directing Properties of
 Polar Metal Oxyfluoride [MOxF6-x](2-) (x = 1, 2) Building Units.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1712
_journal_page_last               1719
_journal_paper_doi               10.1021/ic5026735
_journal_volume                  54
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C10 H10 N2, F6 Ti'
_chemical_formula_sum            'C10 H10 F6 N2 Ti'
_chemical_formula_weight         320.1
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      72
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
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_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
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_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0963(5)
_cell_length_b                   11.8413(6)
_cell_length_c                   13.1477(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     1104.79(12)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.963
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5063
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         36.28
_diffrn_reflns_theta_min         3.1
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.476
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.931
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1329
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_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+2.8452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                995
_reflns_number_total             1329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5026735_si_001.cif
_cod_data_source_block           rg22e_0m
_cod_depositor_comments
'Adding full bibliography for 4342215--4342219.cif.'
_cod_database_code               4342219