σ-Hammett Parameter: a Strategy to Enhance Both Photo- and Electro-luminescence Features of Heteroleptic Copper(I) Complexes
Costa, Rubén D.; Viciano-Chumillas, Marta; Cano, Joan; wEBER, Michael D; Armentano, Donatella; Dalton Trans.  (2017) –; doi:10.1039/C7DT00810D

data_7042683
_publ_section_title
;
 \s-Hammett Parameter: a Strategy to Enhance Both Photo- and
 Electro-luminescence Features of Heteroleptic Copper(I) Complexes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00810D
_journal_year                    2017
_chemical_formula_sum            'C50 H40 B Cl2 Cu F4 N4 O5 P2'
_chemical_formula_weight         1060.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-12-12 deposited with the CCDC.
2017-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.7046(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4559(4)
_cell_length_b                   19.0621(6)
_cell_length_c                   18.7780(6)
_cell_measurement_reflns_used    9715
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.21
_cell_volume                     4716.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            80070
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.116
_diffrn_reflns_theta_min         1.539
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       prism
_exptl_crystal_F_000             2168
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: slow diffusion of diethyl ether into a solution of the complexes in dichloromethane under aerobic conditions'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.540
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.685
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.685
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1023P)^2^+13.9392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7079
_reflns_number_total             8244
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00810d2.cif
_cod_data_source_block           MVC157_0m
_cod_database_code               7042683
_shelxl_version_number           2013-4
_shelx_res_checksum              47163