Tetrakis(2-methylimidazolo)bis(trifluoromethylsulfonato)copper(II)
Liu, Shyh-Jiun; Wang, Ru-Ji; Su, Chan-Cheng; Acta Crystallographica Section E 58 (2002) m554–m556; doi:10.1107/S1600536802016288

data_2201721
_publ_section_title
;
 Tetrakis(2-methylimidazolo)bis(trifluoromethylsulfonato)copper(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m554
_journal_page_last               m556
_journal_paper_doi               10.1107/S1600536802016288
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (C H3 C3 H3 N2)4 (C F3 S O3)2]'
_chemical_formula_structural     'Cu (C H3 C3 H3 N2)4 (C F3 S O3)2'
_chemical_formula_sum            'C18 H24 Cu F6 N8 O6 S2'
_chemical_formula_weight         690.11
_chemical_melting_point          '465-471\%K (decomposed)'
_chemical_name_systematic
;
tetrakis(2-methylimidazolo) bis(trifluoromethylsulfonato)copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 115.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.763(4)
_cell_length_b                   10.674(2)
_cell_length_c                   16.064(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      10.0
_cell_volume                     2915.3(12)
_computing_cell_refinement       CAD-4/PC
_computing_data_collection       'CAD-4/PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'XCAD4 (Harms, 1997)'
_computing_molecular_graphics    'XP (Bruker, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.067
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5291
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        15
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.98
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al, 1968)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.123
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.001P)^2^+10.0P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.112
_refine_ls_wR_factor_ref         0.126
_reflns_number_gt                2600
_reflns_number_total             5092
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6131.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201721
_cod_database_fobs_code          2201721