Crystal structures of low-melting ionic transition-metal complexes with N-alkylimidazole ligands
Vander Hoogerstraete, Tom; Brooks, Neil R.; Norberg, Bernadette; Wouters, Johan; Van Hecke, Kristof; Van Meervelt, Luc; Binnemans, Koen; CrystEngComm 14 (2012) 4902–; doi:10.1039/c2ce25470k

data_7208328
_publ_section_title
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 Crystal structures of low-melting ionic transition-metal complexes with
 N-alkylimidazole ligands
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4902
_journal_paper_doi               10.1039/c2ce25470k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C20 H24 Cu F12 N10 O8 S4'
_chemical_formula_sum            'C20 H24 Cu F12 N10 O8 S4'
_chemical_formula_weight         952.32
_chemical_melting_point          362
_chemical_name_common
;
tetrakis(N-methylimidazole)copper(II) bistriflimide
;
_chemical_name_systematic
;
tetrakis(N-methylimidazole)copper(II) bis(trifluoromethyl)sulfonylimide
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.139(4)
_cell_angle_beta                 85.255(5)
_cell_angle_gamma                87.828(4)
_cell_formula_units_Z            1
_cell_length_a                   9.1104(5)
_cell_length_b                   9.6323(5)
_cell_length_c                   10.6590(7)
_cell_measurement_reflns_used    2790
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.529
_cell_measurement_theta_min      4.871
_cell_volume                     865.11(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SMART'
_computing_publication_material
;
A.L.Spek (2010) PLATON, A Multipurpose Crystallographic Tool,
Utrecht University, Utrecht, The Netherlands.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'crossed G\"obel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12483
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.58
_diffrn_reflns_theta_min         4.48
_exptl_absorpt_coefficient_mu    4.312
_exptl_absorpt_correction_T_max  0.412
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             479
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         2998
_refine_ls_number_restraints     537
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0910P)^2^+1.3454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                2543
_reflns_number_total             2998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25470k.txt
_cod_data_source_block           kb3n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               7208328