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_7250007
_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, Cl O4, C H4 O'
_chemical_formula_sum            'C44 H40 Cl Cu N4 O5 P2'
_chemical_formula_weight         865.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-09-26
_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                88.363(3)
_cell_angle_beta                 74.601(2)
_cell_angle_gamma                88.134(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6848(11)
_cell_length_b                   12.8101(12)
_cell_length_c                   14.4714(13)
_cell_measurement_reflns_used    2341
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.502
_cell_measurement_theta_min      2.378
_cell_volume                     2086.8(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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.1111
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10322
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         2.001
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_correction_T_min  0.8037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.662
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7218
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0867
_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^)+(0.1416P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2126
_refine_ls_wR_factor_ref         0.2433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3991
_reflns_number_total             7218
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01324g2.cif
_cod_data_source_block           220414e
_cod_depositor_comments
'Adding full bibliography for 7250002--7250009.cif.'
_cod_database_code               7250007
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.932
_shelx_estimated_absorpt_t_min   0.804
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-C44
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O5 \\sim C44: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C39(H39), C40(H40), C41(H41), C42(H42),
  C43(H43)
4.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C)
4.d Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_olex2_submission_special_instructions 'No special instructions were received'