#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:48:13 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195087 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/22/7042270.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_7042270
loop_
_publ_author_name
'Morozov, I. V.'
'Deeva, E. B.'
'Glazunova, T. Yu'
'Troyanov, S. I.'
'Guseinov, F. I.'
'Kustov, L. M.'
_publ_section_title
;
 Interaction of copper with dinitrogen tetroxide in
 1-butyl-3-methylimidazolium-based ionic liquids.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4430
_journal_page_last               4434
_journal_paper_doi               10.1039/c6dt04526j
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'B F4 N O'
_chemical_formula_weight         116.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.856(2)
_cell_length_b                   5.6314(14)
_cell_length_c                   6.8410(16)
_cell_measurement_reflns_used    2134
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_cell_volume                     341.17(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  IPDS(Stoe)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3097
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²+0.0800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                417
_reflns_number_total             458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04526j1.cif
_cod_data_source_block           bf4no1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7042270--7042271.cif.
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7042270
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
F1 F 0.34776(8) 0.2500 0.52841(10) 0.0242(2) Uani 1 2 d S
F2 F 0.59678(8) 0.2500 0.61698(11) 0.0254(2) Uani 1 2 d S
F3 F 0.42407(5) 0.04752(9) 0.79874(7) 0.02187(17) Uani 1 1 d .
N N 0.81400(7) 0.15974(13) 0.35214(9) 0.02264(17) Uani 0.50 1 d P
O O 0.81400(7) 0.15974(13) 0.35214(9) 0.02264(17) Uani 0.50 1 d P
B B 0.44877(13) 0.2500 0.68293(16) 0.0160(2) Uani 1 2 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
F1 0.0322(4) 0.0262(4) 0.0141(3) 0.000 -0.0070(3) 0.000
F2 0.0221(4) 0.0274(4) 0.0268(4) 0.000 0.0101(3) 0.000
F3 0.0233(3) 0.0236(3) 0.0187(3) 0.00690(18) 0.00052(17) -0.00140(19)
N 0.0192(3) 0.0261(3) 0.0226(3) -0.0042(3) -0.0017(2) -0.0003(2)
O 0.0192(3) 0.0261(3) 0.0226(3) -0.0042(3) -0.0017(2) -0.0003(2)
B 0.0182(5) 0.0186(5) 0.0112(5) 0.000 0.0011(4) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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_1
_geom_angle_site_symmetry_3
O N N 0.00(10) 7_565 7_565
F1 B F2 111.24(9) . .
F1 B F3 109.25(6) . 7_565
F2 B F3 109.30(6) . 7_565
F1 B F3 109.25(6) . .
F2 B F3 109.30(6) . .
F3 B F3 108.43(9) 7_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 B 1.3847(13) .
F2 B 1.3863(14) .
F3 B 1.4056(8) .
N O 1.0165(14) 7_565
N N 1.0165(14) 7_565
B F3 1.4056(8) 7_565
