Modifying the luminescent properties of a Cu(i) diphosphine complex using ligand-centered reactions in single crystals.
Lee, Kyounghoon; Lai, Po-Ni; Parveen, Riffat; Donahue, Courtney M.; Wymore, Mikayla M.; Massman, Blake A.; Vlaisavljevich, Bess; Teets, Thomas S.; Daly, Scott R.; Chemical communications (Cambridge, England) 56 (2020) 9110–9113; doi:10.1039/d0cc03427d

data_7126794
_publ_section_title
;
 Modifying the luminescent properties of a Cu(i) diphosphine complex using
 ligand-centered reactions in single crystals.
;
_journal_issue                   64
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9110
_journal_page_last               9113
_journal_paper_doi               10.1039/d0cc03427d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C42 H42 B Cu N4 P2'
_chemical_formula_sum            'C42 H42 B Cu N4 P2'
_chemical_formula_weight         739.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-11 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.015(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3593(15)
_cell_length_b                   16.3964(17)
_cell_length_c                   17.537(2)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.44
_cell_volume                     3653.1(7)
_computing_cell_refinement       'APEX II (Bruker-AXS, 2015)'
_computing_data_collection       'APEX II (Bruker-AXS, 2015)'
_computing_data_reduction        'APEX II (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Nonius Kappa APEX II'
_diffrn_measurement_method       'CCD phi and omegas scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20581
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.007
_diffrn_reflns_theta_min         2.442
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0677 before and 0.0571 after correction. The Ratio of minimum to maximum transmission is 0.9083. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       prism
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6772
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+2.9146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0873
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3499
_reflns_number_total             4351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03427d3.cif
_cod_data_source_block           dal1878
_cod_depositor_comments
'Adding full bibliography for 7126794--7126796.cif.'
_cod_database_code               7126794
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.893
_shelx_estimated_absorpt_t_min   0.840
_olex2_refinement_description
;
1. Others
 Fixed U12: Cu1(0) N3(0) N2(0) B1(0)
 Fixed U23: Cu1(0) N3(0) N2(0) B1(0)
 Fixed Uiso: H16(0.034) H12(0.033) H26(0.032) H3A(0.037) H3B(0.037) H2A(0.035)
 H2B(0.035) H1A(0.03) H1B(0.03) H36(0.039) H15(0.046) H13(0.043) H32(0.04)
 H22(0.048) H25(0.041) H35(0.051) H33(0.05) H34(0.058) H14(0.049) H23(0.069)
 H24(0.052)
 Fixed X: Cu1(0.5) N3(0.5) N2(0.5) H16(0.6466) H12(0.4993) H26(0.3722)
 H3A(0.4224) H3B(0.546) H2A(0.4914) H2B(0.586) H1A(0.4514) H1B(0.3695)
 H36(0.3198) H15(0.7712) H13(0.6218) H32(0.5576) H22(0.2617) H25(0.2)
 H35(0.2413) H33(0.4798) H34(0.3211) H14(0.7575) B1(0.5) H23(0.091) H24(0.0594)
 Fixed Y: H16(0.4319) H12(0.2162) H26(0.3178) H3A(0.6536) H3B(0.672)
 H2A(0.613) H2B(0.565) H1A(0.474) H1B(0.5188) H36(0.1791) H15(0.3985)
 H13(0.1855) H32(0.0144) H22(0.3724) H25(0.3179) H35(0.1153) H33(-0.0465)
 H34(0.0017) H14(0.2765) H23(0.3712) H24(0.3397)
 Fixed Z: Cu1(0.25) N3(0.25) N2(0.25) H16(0.4446) H12(0.4476) H26(0.4681)
 H3A(0.3015) H3B(0.3252) H2A(0.4323) H2B(0.4139) H1A(0.4244) H1B(0.3496)
 H36(0.2726) H15(0.5676) H13(0.5714) H32(0.3356) H22(0.2325) H25(0.4746)
 H35(0.3585) H33(0.4228) H34(0.4341) H14(0.6309) B1(0.25) H23(0.2399) H24(0.36)
;
_shelx_res_checksum              52441
_olex2_submission_special_instructions 'No special instructions were received'