Interaction of copper with dinitrogen tetroxide in 1-butyl-3-methylimidazolium-based ionic liquids.
Morozov, I. V.; Deeva, E. B.; Glazunova, T. Yu; Troyanov, S. I.; Guseinov, F. I.; Kustov, L. M.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4430–4434; doi:10.1039/c6dt04526j

data_7042271
_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            'C14 H15 Cu F9 N2 O6'
_chemical_formula_weight         541.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.466(3)
_cell_length_b                   15.871(3)
_cell_length_c                   17.043(3)
_cell_measurement_reflns_used    27526
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     3957.1(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0945
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10646
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            light_blue
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.00113(9)
_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_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         10646
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                6311
_reflns_number_total             10646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04526j2.cif
_cod_data_source_block           cuiln
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        3957.1(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7042271