Synthesis, structure, and excited state kinetics of heteroleptic Cu(i) complexes with a new sterically demanding phenanthroline ligand
Kohler, Lars; Hadt, Ryan G.; Hayes, Dugan; Chen, Lin X.; Mulfort, Karen L.; Dalton Trans.  (2017) –; doi:10.1039/C7DT02476B

data_7044316
_publ_section_title
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 Synthesis, structure, and excited state kinetics of heteroleptic Cu(i)
 complexes with a new sterically demanding phenanthroline ligand
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_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02476B
_journal_year                    2017
_chemical_formula_sum            'C55 H62 Cl2 Cu F6 N4 P'
_chemical_formula_weight         1058.50
_chemical_name_systematic
'(2,9-bis(2,4,6-triisopropylphenyl)-1,10-phenanthroline)-(1,10-phenanthroline)-copper hexafluorophosphate dichloromethane solvate'
_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
_audit_update_record
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2017-08-30 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.2555(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2043(8)
_cell_length_b                   22.7956(14)
_cell_length_c                   18.6567(12)
_cell_measurement_reflns_used    91230
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      33.25
_cell_measurement_theta_min      1.41
_cell_volume                     5182.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury 3.3'
_computing_publication_material  'Mercury 3.3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '0.3 Degw/ exposure'
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            91230
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.25
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         18836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+3.1366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                17175
_reflns_number_total             18836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02476b2.cif
_cod_data_source_block           data
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7044316