Crystal Structure of (Difluoro)methoxyoxo Iodine(V) IF2(O)OCH3
Rolf Minkwitz; Michael Berkei; Marc Studentkowski; Ralf Ludwig; Inorganic Chemistry 39 (2000) 4766–4768; doi:10.1021/ic000525s

data_4321475
_publ_section_title
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 Crystal Structure of (Difluoro)methoxyoxo Iodine(V) IF2(O)OCH3
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4766
_journal_page_last               4768
_journal_paper_doi               10.1021/ic000525s
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C H3 F2 I O2'
_chemical_formula_weight         211.93
_chemical_name_systematic
; 
 (Difluoro)methoxioxo Iodine(V)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.6050(10)
_cell_length_b                   7.3600(10)
_cell_length_c                   15.0170(10)
_cell_measurement_temperature    173(2)
_cell_volume                     840.54(17)
_computing_cell_refinement       'DENZO, SCALEPACK'
_computing_data_collection       KappaCCD
_computing_data_reduction        'DENZO, SCALEPACK'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material
; 
SHELXL-93 (Sheldrick, 1993), Parst (Nardelli 1983), Platon (Spek 1982), 
Missym (Le Page 1987)' 
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5609
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    7.530
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.349
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       0.0003(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.948
_refine_ls_goodness_of_fit_obs   1.029
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_restrained_S_obs      1.029
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_obs          0.0264
_refine_ls_shift/esd_max         0.022
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0569
_refine_ls_wR_factor_obs         0.0516
_reflns_number_observed          620
_reflns_number_total             859
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000525s.cif
_cod_data_source_block           CH3F2IO2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        840.5(2)
_cod_database_code               4321475