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_7126795
_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         'C30 H32 B Cl Cu N3 P2'
_chemical_formula_sum            'C30 H32 B Cl Cu N3 P2'
_chemical_formula_weight         606.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-11-08
_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                 105.131(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4036(12)
_cell_length_b                   19.0304(19)
_cell_length_c                   12.5089(13)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.325
_cell_measurement_theta_min      2.32
_cell_volume                     2850.3(5)
_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      190.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            54620
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.423
_diffrn_reflns_theta_min         1.997
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0538 before and 0.0479 after correction.
The Ratio of minimum to maximum transmission is 0.9184.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1261
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4804
_reflns_number_total             5848
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03427d3.cif
_cod_data_source_block           dal1658
_cod_depositor_comments
'Adding full bibliography for 7126794--7126796.cif.'
_cod_database_code               7126795
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.754
_shelx_estimated_absorpt_t_min   0.691
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1A(0.032) H1B(0.032) H2A(0.032) H2B(0.032) H3A(0.029) H3B(0.029)
 H4A(0.034) H4B(0.034) H5A(0.031) H5B(0.031) H6A(0.027) H6B(0.027) H12(0.045)
 H13(0.057) H14(0.056) H15(0.052) H16(0.038) H22(0.038) H23(0.052) H24(0.056)
 H25(0.048) H26(0.037) H32(0.039) H33(0.054) H34(0.054) H35(0.051) H36(0.039)
 H42(0.032) H43(0.043) H44(0.041) H45(0.044) H46(0.036)
 Fixed X: H1A(0.280254) H1B(0.41387) H2A(0.344169) H2B(0.280771) H3A(0.51646)
 H3B(0.443596) H4A(0.515185) H4B(0.613151) H5A(0.654343) H5B(0.646097)
 H6A(0.544732) H6B(0.461634) H12(0.459704) H13(0.519743) H14(0.399839)
 H15(0.22016) H16(0.161493) H22(0.161167) H23(-0.023904) H24(-0.168242) H25(-
 0.128242) H26(0.057046) H32(0.481266) H33(0.39569) H34(0.212928) H35(0.116291)
 H36(0.198847) H42(0.623601) H43(0.783977) H44(0.790594) H45(0.634283)
 H46(0.471261)
 Fixed Y: H1A(0.557322) H1B(0.554814) H2A(0.469412) H2B(0.529263)
 H3A(0.510312) H3B(0.507365) H4A(0.607531) H4B(0.580268) H5A(0.692883)
 H5B(0.696073) H6A(0.78961) H6B(0.737897) H12(0.703449) H13(0.664475)
 H14(0.600939) H15(0.575732) H16(0.609405) H22(0.626417) H23(0.608549)
 H24(0.634928) H25(0.684901) H26(0.706789) H32(0.922366) H33(0.980639)
 H34(0.953024) H35(0.867334) H36(0.809983) H42(0.765572) H43(0.819456)
 H44(0.940039) H45(1.008175) H46(0.954987)
 Fixed Z: H1A(0.40987) H1B(0.446455) H2A(0.309063) H2B(0.225883) H3A(0.302741)
 H3B(0.176619) H4A(0.091464) H4B(0.193463) H5A(0.259671) H5B(0.129641)
 H6A(0.177412) H6B(0.093844) H12(0.59199) H13(0.774736) H14(0.85253)
 H15(0.748902) H16(0.562966) H22(0.208671) H23(0.110872) H24(0.191402)
 H25(0.36736) H26(0.464104) H32(0.159454) H33(-0.005583) H34(-0.100881) H35(-
 0.032932) H36(0.132937) H42(0.406769) H43(0.516646) H44(0.539085)
 H45(0.460255) H46(0.35307)
;
_shelx_res_checksum              50894
_olex2_submission_special_instructions 'No special instructions were received'