Emission properties and Cu(i)-Cu(i) interaction in 2-coordinate dicopper(i)-bis(N-heterocyclic)carbene complexes.
Nishikawa, Michihiro; Sano, Taichi; Washimi, Masaya; Takao, Koichiro; Tsubomura, Taro; Dalton transactions (Cambridge, England : 2003) 45 (2016) 12127–12136; doi:10.1039/c6dt01239f

data_7039666
_publ_section_title
;
 Emission properties and Cu(i)-Cu(i) interaction in 2-coordinate
 dicopper(i)-bis(N-heterocyclic)carbene complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12127
_journal_page_last               12136
_journal_paper_doi               10.1039/c6dt01239f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C58 H74 Cu2 F12 N8 O P2'
_chemical_formula_weight         1316.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2014-05-28T15:29:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-11-16 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                98.795(3)
_cell_angle_beta                 107.088(4)
_cell_angle_gamma                100.076(3)
_cell_formula_units_Z            2
_cell_length_a                   14.770(6)
_cell_length_b                   14.987(6)
_cell_length_c                   15.349(6)
_cell_measurement_reflns_used    6386
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.077
_cell_volume                     3121(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
        ????
;
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device
;
        Saturn70 CCD (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29106
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.9217
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.822
_refine_diff_density_min         -0.836
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         13297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0925P)^2^+6.5015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1809
_reflns_number_gt                11027
_reflns_number_total             13297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01239f2.cif
_cod_data_source_block           auto
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039663--7039666.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C58 H74 Cu2 F12 N8 O1 P2'
_cod_database_code               7039666