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_7126796
_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         'C31 H36 B Cl Cu N3 O P2'
_chemical_formula_sum            'C31 H36 B Cl Cu N3 O P2'
_chemical_formula_weight         638.37
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-10-02
_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                 107.235(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1940(11)
_cell_length_b                   21.080(2)
_cell_length_c                   13.3883(13)
_cell_measurement_reflns_used    6096
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.07
_cell_measurement_theta_min      2.30
_cell_volume                     3017.4(5)
_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 0.996
_diffrn_measurement_device_type  'Bruker Nonius Kappa APEX II'
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48276
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.459
_diffrn_reflns_theta_min         2.504
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0684 before and 0.0618 after correction. The Ratio of minimum to maximum transmission is 0.9207. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6202
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0344P)^2^+3.6591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4010
_reflns_number_total             6202
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03427d3.cif
_cod_data_source_block           dal1853
_cod_depositor_comments
'Adding full bibliography for 7126794--7126796.cif.'
_cod_database_code               7126796
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.855
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.037) H32(0.038) H6A(0.04) H6B(0.04) H36(0.033) H12(0.044)
 H26(0.04) H5A(0.044) H5B(0.044) H4A(0.041) H4B(0.041) H16(0.051) H24(0.045)
 H35(0.04) H33(0.048) H1A(0.045) H1B(0.045) H22(0.036) H15(0.066) H25(0.047)
 H34(0.047) H23(0.041) H7A(0.081) H7B(0.081) H7C(0.081) H2A(0.052) H2B(0.052)
 H13(0.061) H14(0.071) H3A(0.051) H3B(0.051) H42(0.037) H43(0.037) H44(0.037)
 H45(0.037) H46(0.037) H42A(0.037) H43A(0.037) H44A(0.037) H45A(0.037)
 H46A(0.037)
 Fixed X: H3(0.6485) H32(1.0987) H6A(0.978) H6B(0.9033) H36(0.7853)
 H12(0.3863) H26(0.2373) H5A(0.9541) H5B(0.8806) H4A(0.7691) H4B(0.7514)
 H16(0.4379) H24(0.2052) H35(0.8906) H33(1.2002) H1A(0.4425) H1B(0.3566)
 H22(0.5352) H15(0.3449) H25(0.1172) H34(1.0968) H23(0.4125) H7A(0.7162)
 H7B(0.6118) H7C(0.7559) H2A(0.3487) H2B(0.4136) H13(0.2897) H14(0.2685)
 H3A(0.5326) H3B(0.5431) H42(0.9311) H43(1.0519) H44(1.1312) H45(1.0898)
 H46(0.969) H42A(0.9968) H43A(1.142) H44A(1.1788) H45A(1.0705) H46A(0.9254)
 Fixed Y: H3(0.7002) H32(0.6942) H6A(0.6329) H6B(0.5794) H36(0.7713)
 H12(0.6373) H26(0.6713) H5A(0.6645) H5B(0.7126) H4A(0.6136) H4B(0.6881)
 H16(0.5117) H24(0.8564) H35(0.8664) H33(0.7908) H1A(0.5581) H1B(0.6029)
 H22(0.767) H15(0.4329) H25(0.7628) H34(0.8771) H23(0.8572) H7A(0.5064)
 H7B(0.471) H7C(0.4664) H2A(0.6383) H2B(0.6915) H13(0.5581) H14(0.4567)
 H3A(0.6787) H3B(0.6038) H42(0.5245) H43(0.4504) H44(0.4756) H45(0.575)
 H46(0.6491) H42A(0.5486) H43A(0.4814) H44A(0.4895) H45A(0.5647) H46A(0.632)
 Fixed Z: H3(0.4719) H32(0.3124) H6A(0.4716) H6B(0.5136) H36(0.3526) H12(-
 0.0207) H26(0.0945) H5A(0.6325) H5B(0.5427) H4A(0.6299) H4B(0.6447)
 H16(0.2164) H24(0.1572) H35(0.4017) H33(0.3578) H1A(0.3856) H1B(0.2962)
 H22(0.2752) H15(0.0957) H25(0.0764) H34(0.4013) H23(0.2624) H7A(0.3412)
 H7B(0.3803) H7C(0.4475) H2A(0.4597) H2B(0.4077) H13(-0.1386) H14(-0.0804)
 H3A(0.582) H3B(0.5656) H42(0.3563) H43(0.2988) H44(0.1605) H45(0.0797)
 H46(0.1371) H42A(0.3983) H43A(0.3574) H44A(0.1947) H45A(0.0729) H46A(0.1138)
;
_shelx_res_checksum              45395
_olex2_submission_special_instructions 'No special instructions were received'