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_7250009
_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         'I, C45 H36 Cu N6 P2, 2(C H4 O), 1[CH4O]'
_chemical_formula_sum            'C48 H48 Cu I N6 O3 P2'
_chemical_formula_weight         1009.30
_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     dual
_audit_creation_date             2024-07-23
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-02 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.090(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0654(7)
_cell_length_b                   16.2881(10)
_cell_length_c                   21.3823(12)
_cell_measurement_temperature    296.15
_cell_volume                     4493.2(4)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            119170
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.900
_diffrn_reflns_theta_min         1.976
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             2056
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         10736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0287P)^2^+4.9433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0858
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9016
_reflns_number_total             10736
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01324g2.cif
_cod_data_source_block           m9_0m
_cod_depositor_comments
'Adding full bibliography for 7250002--7250009.cif.'
_cod_database_code               7250009
_shelx_shelxl_version_number     2018/3
_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.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C10(H10), C35(H35), C41(H41), C22(H22), C31(H31), C29(H29),
 C39(H39), C26(H26), C36(H36), C38(H38), C48(H48), C33(H33), C32(H32), C47(H47),
  C23(H23), C42(H42), C20(H20), C45(H45), C24(H24), C37(H37), C12(H12),
 C16(H16), C25(H25), C01G(H01G), C18(H18), C43(H43), C44(H44), C14(H14),
 C19(H19), C13(H13)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C1(H1A,H1B,H1C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O1(H1)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 80 electrons were 
found in a volume of 316\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
0.065[CH4O] per Asymmetric Unit 
which account for 72 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'