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_7039664
_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            'C29 H46 Cu2 F12 N8 O P2'
_chemical_formula_weight         939.78
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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_date             2015-02-03T16:15:03-00:00
_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                87.868(11)
_cell_angle_beta                 87.445(10)
_cell_angle_gamma                83.528(10)
_cell_formula_units_Z            2
_cell_length_a                   7.815(4)
_cell_length_b                   12.300(7)
_cell_length_c                   20.279(12)
_cell_measurement_reflns_used    3380
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0177
_cell_volume                     1933.9(19)
_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(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device
;
        Saturn70 CCD (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16881
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8121
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+2.1358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                6633
_reflns_number_total             7936
_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_cell_volume        1933.7(19)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C29 H46 Cu2 F12 N8 O1 P2'
_cod_database_code               7039664