Naked-eye repeatable off-on-off and on-off-on switching luminescence of copper(i)-1H-imidazo[4,5-f][1,10]phenanthroline complexes with reversible acid-base responses.
Shi, Ying; Liu, Xia; Shan, Yuyu; Zhang, Xia; Kong, Weibo; Lu, Yuenan; Tan, Zhidan; Li, Xiu-Ling; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2430–2441; doi:10.1039/c8dt04538k

data_7048781
_publ_section_title
;
 Naked-eye repeatable off-on-off and on-off-on switching luminescence of
 copper(i)-1H-imidazo[4,5-f][1,10]phenanthroline complexes with reversible
 acid-base responses.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2430
_journal_page_last               2441
_journal_paper_doi               10.1039/c8dt04538k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C62 H45 Cu N4 O P2, 2(C H2 Cl2), H2 O0.95, 0.05(O)'
_chemical_formula_sum            'C64 H51 Cl4 Cu N4 O2 P2'
_chemical_formula_weight         1175.36
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-01-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-06 deposited with the CCDC.
2019-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                65.6720(10)
_cell_angle_beta                 72.0060(10)
_cell_angle_gamma                82.8840(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7392(4)
_cell_length_b                   16.1442(5)
_cell_length_c                   16.9695(6)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.22
_cell_measurement_theta_min      2.56
_cell_volume                     2787.13(16)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43145
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.258
_diffrn_reflns_theta_min         2.635
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6444
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'orangish yellow'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_preparation       Luminescent
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         14575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0641P)^2^+1.3575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12763
_reflns_number_total             14575
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04538k2.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 7048779--7048781.cif.'
_cod_database_code               7048781
_shelx_shelxl_version_number     2014/7
_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
2. Uiso/Uaniso restraints and constraints
Uanis(O01) = Uanis(O01')
3. Others
 Fixed Sof: O01(0.95) O01'(0.05)
4.a Secondary CH2 refined with riding coordinates:
 C01(H01A,H01B), C02(H02A,H02B)
4.b Me refined with riding coordinates:
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C8(H8), C3(H3), C2(H2), C1(H1), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45),
  C46(H46), C47(H47), C52(H52), C53(H53), C54(H54), C60(H60), C61(H61), C62(H62)
;
_shelx_res_checksum              2291
_shelx_fab_checksum              16874
_olex2_submission_special_instructions 'No special instructions were received'