4,5-Bis(fluorodinitromethyl)-2-methoxy-1,3-dioxolane
Corbett, J. M.; Dickman, M. H.; Acta Crystallographica Section C 52 (1996) 1851–1853; doi:10.1107/S010827019600265X

data_2005084
_publ_section_title
;
 4,5-Bis(fluorodinitromethyl)-2-methoxy-1,3-dioxolane
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1851
_journal_page_last               1853
_journal_paper_doi               10.1107/S010827019600265X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C6 H6 F2 N4 O11'
_chemical_formula_sum            'C6 H6 F2 N4 O11'
_chemical_formula_weight         348.15
_chemical_melting_point          373.55(10)
_chemical_name_systematic
;
cis-4,5-bis(fluorodinitromethyl)-cis-2-methoxy-1,3-dioxolane
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 98.700(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   17.816(2)
_cell_length_b                   9.0500(10)
_cell_length_c                   15.468(3)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      12
_cell_volume                     2465.3(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_structure_refinement  'SHELXTL (Sheldrick, 1990b)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4/RA four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6014
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        8
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.115
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_obs          0.0408
_refine_ls_shift/esd_max         0.067
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0500P)^2^ + 0.2100P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1063
_refine_ls_wR_factor_obs         0.0946
_reflns_number_observed          2068
_reflns_number_total             2829
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1205.cif
_cod_data_source_block           koop2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '100.4(1)\%C' was changed to
'373.55(10)' - it was converted from degrees Celsius(C) to
Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005084