Electrochemically Directed Synthesis of Cu2(I)(TCNQF4(II-))(MeCN)2 (TCNQF4 = 2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane): Voltammetry, Simulations, Bulk Electrolysis, Spectroscopy, Photoactivity, and X-ray Crystal Structure of the Cu2(I)(TCNQF4(II-))(EtCN)2 Analogue.
Le, Thanh H.; Nafady, Ayman; Vo, Nguyen T.; Elliott, Robert W.; Hudson, Timothy A.; Robson, Richard; Abrahams, Brendan F.; Martin, Lisandra L.; Bond, Alan M.; Inorganic chemistry 53 (2014) 3230–3242; doi:10.1021/ic500225v

data_4337674
_publ_section_title
;
 Electrochemically Directed Synthesis of Cu2(I)(TCNQF4(II-))(MeCN)2
 (TCNQF4 = 2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane):
 Voltammetry, Simulations, Bulk Electrolysis, Spectroscopy, Photoactivity,
 and X-ray Crystal Structure of the Cu2(I)(TCNQF4(II-))(EtCN)2 Analogue.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3230
_journal_page_last               3242
_journal_paper_doi               10.1021/ic500225v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C18 H10 Cu2 F4 N6'
_chemical_formula_weight         513.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 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                 110.743(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0785(6)
_cell_length_b                   7.5317(3)
_cell_length_c                   12.8559(8)
_cell_measurement_reflns_used    1755
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      74.2007
_cell_measurement_theta_min      4.8250
_cell_volume                     912.61(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.2273
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2900
_diffrn_reflns_theta_full        67.43
_diffrn_reflns_theta_max         67.43
_diffrn_reflns_theta_min         4.83
_exptl_absorpt_coefficient_mu    3.418
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Spike
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.1190
_exptl_crystal_size_mid          0.0410
_exptl_crystal_size_min          0.0319
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         885
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+0.2813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                816
_reflns_number_total             885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500225v_si_003.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        912.61(9)
_cod_original_sg_symbol_H-M      I2/m
_cod_database_code               4337674