Synthesis, characterization, and green to orange luminescence properties of copper(i) complexes with 3-bdppmapy ligand-containing phenanthroline and its derivatives
Mou, Wen-Long; Fan, Si-Jie; Wang, Ying-Long; Wang, Guo; Hu, Fu-Zhen; Guo, Gui-Xiong; Han, Hong-Liang; Xin, Xiu-Lan; Liu, Jian-Ming; Yang, Yu-Ping; Li, Zhong-Feng; Jin, Qiong-Hua; CrystEngComm 27 (2025) 2086–2100; doi:10.1039/D4CE01324G

data_7250005
_publ_section_title
;
 Synthesis, characterization, and green to orange luminescence properties
 of copper(i) complexes with 3-bdppmapy ligand-containing phenanthroline
 and its derivatives
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2086
_journal_page_last               2100
_journal_paper_doi               10.1039/D4CE01324G
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C43 H36 Cu N4 P2, I'
_chemical_formula_sum            'C43 H36 Cu I N4 P2'
_chemical_formula_weight         861.190
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2024-09-03
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-21 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.485(2)
_cell_angle_beta                 104.934(3)
_cell_angle_gamma                91.579(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5100(11)
_cell_length_b                   12.7210(13)
_cell_length_c                   14.1767(12)
_cell_measurement_reflns_used    3918
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.815
_cell_measurement_theta_min      3.065
_cell_volume                     2004.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.9825
_diffrn_measured_fraction_theta_max 0.9825
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.9825
_diffrn_reflns_Laue_measured_fraction_max 0.9825
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10161
_diffrn_reflns_point_group_measured_fraction_full 0.9825
_diffrn_reflns_point_group_measured_fraction_max 0.9825
_diffrn_reflns_theta_full        25.0153
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.5920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868.746
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.1068
_refine_diff_density_min         -2.2409
_refine_diff_density_rms         0.1549
_refine_ls_d_res_high            0.8404
_refine_ls_d_res_low             9.9830
_refine_ls_goodness_of_fit_ref   0.9438
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    70
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9438
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1320P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1884
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4838
_reflns_number_total             6958
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ce01324g2.cif
_cod_data_source_block           220626c
_cod_depositor_comments
'Adding full bibliography for 7250002--7250009.cif.'
_cod_database_code               7250005
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C35(H35), C40(H40), C41(H41), C42(H42), C43(H43),
  C44(H44)
;
_olex2_submission_special_instructions 'No special instructions were received'