Photophysical properties of homobimetallic Cu(i)–Cu(i) and heterobimetallic Cu(i)–Ag(i) complexes of 2-(6-bromo-2-pyridyl)-1H-imidazo[4,5-f][1,10]phenanthroline
Wu, Zhan; Cui, Shu; Zhao, Zhenqin; He, Bingling; Li, Xiu-Ling; New Journal of Chemistry 46 (2022) 8881–8891; doi:10.1039/D2NJ00774F

data_7061457
_publ_section_title
;
 Photophysical properties of homobimetallic Cu(i)--Cu(i) and
 heterobimetallic Cu(i)--Ag(i) complexes of
 2-(6-bromo-2-pyridyl)-1H-imidazo[4,5-f][1,10]phenanthroline
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8881
_journal_page_last               8891
_journal_paper_doi               10.1039/D2NJ00774F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C96 H73 Ag Br Cu N5 O2 P4, Cl O4, 4(CH2Cl2)'
_chemical_formula_sum            'C100 H81 Ag Br Cl9 Cu N5 O6 P4'
_chemical_formula_weight         2143.03
_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             2022-03-29
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;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-04 deposited with the CCDC.	2022-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.064(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.887(4)
_cell_length_b                   18.800(4)
_cell_length_c                   27.414(6)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.093
_cell_measurement_theta_min      2.287
_cell_volume                     9584(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39931
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        23.132
_diffrn_reflns_theta_max         23.132
_diffrn_reflns_theta_min         2.444
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6391
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       prism
_exptl_crystal_F_000             3680
_exptl_crystal_preparation       Luminescent
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0535P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9549
_reflns_number_total             13468
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00774f2.cif
_cod_data_source_block           2c
_cod_depositor_comments
'Adding full bibliography for 7061454--7061457.cif.'
_cod_database_code               7061457
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C77(H77A,H77B,H77C), C78(H78A,H78B,
 H78C)
2.b Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C41(H41),
 C42(H42), C43(H43), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53),
  C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61),
 C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C72(H72),
  C73(H73), C74(H74), C81(H81), C82(H82), C83(H83), C86(H86), C87(H87),
 C88(H88), C89(H89), C90(H90), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96)
;
_shelx_res_checksum              9500
_shelx_fab_checksum              83177
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'