Structural and spectroscopic properties of a copper(I)‒bis(N-heterocyclic)carbene complex
Matsumoto, Kenji; Matsumoto, Norimasa; Ishii, Ayumi; Tsukuda, Toshiaki; Hasegawa, Miki; Tsubomura, Taro; Dalton Transactions  (2009) 6795–6801; doi:10.1039/b822109j

data_7001887
_publ_section_title
;
 Structural and spectroscopic properties of a
 copper(I)--bis(N-heterocyclic)carbene complex
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              6795
_journal_page_last               6801
_journal_paper_doi               10.1039/b822109j
_journal_year                    2009
_chemical_formula_moiety         'C20.25 H29.50 Cu2 F12 N8 O1.25 P2 '
_chemical_formula_sum            'C20.25 H29.5 Cu2 F12 N8 O1.25 P2'
_chemical_formula_weight         822.03
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2009-05-17
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.160(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.904(11)
_cell_length_b                   14.058(7)
_cell_length_c                   14.336(8)
_cell_measurement_reflns_used    2451
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3553(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.700
_diffrn_measured_fraction_theta_max 0.700
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7870
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1652.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
The unit cell contains 3 acetone and 2 water molecules which have been
treated as a diffuse contribution to the overall scattering without
specific atom positions by PLATON/SQUEEZE. The formula including
solvent was used to calculate the quantities such as molecular formula,
formula weight, density, F(000), and \m. Therefore, calculated and
reproted formulas are different.
;
_refine_diff_density_max         1.70
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2844
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2856
_reflns_number_gt                1424
_reflns_number_total             2844
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b822109j.txt
_cod_data_source_block           '__060204CuPF6bisMeNHC'
_cod_original_formula_sum        'C20.25 H29.50 Cu2 F12 N8 O1.25 P2 '
_cod_database_code               7001887