#------------------------------------------------------------------------------
#$Date: 2017-09-18 06:46:48 +0300 (Mon, 18 Sep 2017) $
#$Revision: 200965 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/66/7056611.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7056611
loop_
_publ_author_name
'Ma, Jinchao'
'Yang, Hongwei'
'Cheng, Guangbin'
_publ_section_title
;
 Study on the synthesis of 2-fluoro-2,2-dinitroethyl esters as potential
 melt cast matrix in explosive charges
;
_journal_name_full               'New J. Chem.'
_journal_paper_doi               10.1039/C7NJ02717F
_journal_year                    2017
_chemical_formula_moiety         'C6 H4 F2 N4 O12'
_chemical_formula_sum            'C6 H4 F2 N4 O12'
_chemical_formula_weight         362.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-06 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                78.006(4)
_cell_angle_beta                 80.204(4)
_cell_angle_gamma                63.912(4)
_cell_formula_units_Z            1
_cell_length_a                   6.1749(7)
_cell_length_b                   6.3972(7)
_cell_length_c                   9.0143(10)
_cell_measurement_reflns_used    1077
_cell_measurement_temperature    171(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      3.59
_cell_volume                     311.56(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      171(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2739
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.375
_diffrn_reflns_theta_min         3.587
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_description       column
_exptl_crystal_F_000             182
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0360
_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/[σ²(Fo²)+(0.0356P)²+0.0537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                879
_reflns_number_total             1131
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj02717f2.cif
_cod_data_source_block           1
_cod_database_code               7056611
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.968
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.3849(4) 0.5177(3) 0.9681(2) 0.0170(4) Uani 1 1 d . .
C2 C 0.2501(4) 0.4501(3) 0.7600(2) 0.0196(4) Uani 1 1 d . .
H2A H 0.2540 0.5243 0.6523 0.024 Uiso 1 1 calc R U
H2B H 0.0918 0.5415 0.8131 0.024 Uiso 1 1 calc R U
C3 C 0.2909(3) 0.1970(3) 0.7712(2) 0.0184(4) Uani 1 1 d . .
F1 F 0.3071(2) 0.08301(19) 0.91259(12) 0.0267(3) Uani 1 1 d . .
N1 N 0.0911(3) 0.1744(3) 0.70569(18) 0.0214(4) Uani 1 1 d . .
N2 N 0.5254(3) 0.0564(3) 0.6778(2) 0.0260(4) Uani 1 1 d . .
O1 O 0.4460(2) 0.4402(2) 0.83274(15) 0.0215(3) Uani 1 1 d . .
O2 O -0.0282(3) 0.3407(3) 0.61805(17) 0.0366(4) Uani 1 1 d . .
O3 O 0.0701(3) -0.0087(3) 0.74740(18) 0.0364(4) Uani 1 1 d . .
O4 O 0.5637(3) 0.1595(3) 0.55352(17) 0.0366(4) Uani 1 1 d . .
O5 O 0.6477(3) -0.1427(3) 0.7335(2) 0.0431(5) Uani 1 1 d . .
O6 O 0.1868(2) 0.6004(2) 1.03003(15) 0.0255(4) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
O6 C1 O1 126.66(17) .
O6 C1 C1 124.7(2) 2_667
O1 C1 C1 108.7(2) 2_667
O1 C2 C3 105.10(15) .
O1 C2 H2A 110.7 .
C3 C2 H2A 110.7 .
O1 C2 H2B 110.7 .
C3 C2 H2B 110.7 .
H2A C2 H2B 108.8 .
F1 C3 C2 113.39(15) .
F1 C3 N1 107.45(14) .
C2 C3 N1 112.31(15) .
F1 C3 N2 106.74(15) .
C2 C3 N2 111.71(15) .
N1 C3 N2 104.70(14) .
O2 N1 O3 127.21(17) .
O2 N1 C3 116.54(15) .
O3 N1 C3 116.25(15) .
O5 N2 O4 127.45(19) .
O5 N2 C3 117.19(17) .
O4 N2 C3 115.34(16) .
C1 O1 C2 115.85(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O6 1.187(2) .
C1 O1 1.345(2) .
C1 C1 1.531(4) 2_667
C2 O1 1.443(2) .
C2 C3 1.509(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 F1 1.326(2) .
C3 N1 1.528(2) .
C3 N2 1.539(3) .
N1 O2 1.207(2) .
N1 O3 1.2097(19) .
N2 O5 1.209(2) .
N2 O4 1.219(2) .
