Long-lived and oxygen-responsive photoluminescence in the solid state of copper(i) complexes bearing fluorinated diphosphine and bipyridine ligands.
Nishikawa, Michihiro; Wakita, Yuri; Nishi, Tatsuya; Miura, Takumi; Tsubomura, Taro; Dalton transactions (Cambridge, England : 2003) 44 (2015) 9170–9181; doi:10.1039/c5dt00199d

data_7035012
_publ_section_title
;
 Long-lived and oxygen-responsive photoluminescence in the solid state of
 copper(i) complexes bearing fluorinated diphosphine and bipyridine
 ligands.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9170
_journal_page_last               9181
_journal_paper_doi               10.1039/c5dt00199d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C41 H23 Cu F26 N2 P3'
_chemical_formula_weight         1194.06
_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_date             2014-06-18T20:38:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-04-01 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.8280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.5047(10)
_cell_length_b                   33.521(3)
_cell_length_c                   23.333(2)
_cell_measurement_reflns_used    8993
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0043
_cell_volume                     8891.8(13)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_publication_material  'Mercury (Macrae et al., 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
         'SIR92 (Giacovazzo et al, 1992)'
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type
;
        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  0.0688
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            82765
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4728
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.621
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         19997
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.2
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+28.4906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                17141
_reflns_number_total             19997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00199d2.cif
_cod_data_source_block           7PF6
_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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035008--7035012.cif.
;
_cod_original_cell_volume        8891.7(14)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7035012