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_4342215
_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         'F4 Mo O2, C2 H10 N2'
_chemical_formula_sum            'C2 H10 F4 Mo N2 O2'
_chemical_formula_weight         266.06
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_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_alpha                94.8475(15)
_cell_angle_beta                 91.5028(15)
_cell_angle_gamma                99.4202(15)
_cell_formula_units_Z            2
_cell_length_a                   5.8949(2)
_cell_length_b                   7.7512(3)
_cell_length_c                   8.5602(3)
_cell_measurement_reflns_used    6253
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4972
_cell_measurement_theta_min      2.3898
_cell_measurement_wavelength     0.71073
_cell_volume                     384.16(2)
_computing_cell_refinement       'SAINT V7.68A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
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_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
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_diffrn_orient_matrix_UB_12      0.744617E-1
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_diffrn_orient_matrix_UB_21      -0.873201E-1
_diffrn_orient_matrix_UB_22      -0.754097E-1
_diffrn_orient_matrix_UB_23      -0.896059E-1
_diffrn_orient_matrix_UB_31      -0.821786E-1
_diffrn_orient_matrix_UB_32      -0.775289E-1
_diffrn_orient_matrix_UB_33      0.754777E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0184
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_exptl_absorpt_coefficient_mu    1.739
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;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.3
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.248
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.614
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.391
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0178
_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^)+(0.0337P)^2^+0.4576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.07
_reflns_number_gt                1695
_reflns_number_total             1700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5026735_si_002.cif
_cod_data_source_block           n0832a_0m
_cod_depositor_comments
'Adding full bibliography for 4342215--4342219.cif.'
_cod_database_code               4342215