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_7048780
_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         'C67 H45 Cu N4 P2, C H4 O, H2 O'
_chemical_formula_sum            'C68 H51 Cl0 Cu N4 O2 P2'
_chemical_formula_weight         1081.60
_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
_atom_sites_solution_primary     iterative
_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                105.655(4)
_cell_angle_beta                 100.773(4)
_cell_angle_gamma                101.648(4)
_cell_formula_units_Z            2
_cell_length_a                   11.303(4)
_cell_length_b                   13.704(4)
_cell_length_c                   21.312(7)
_cell_measurement_reflns_used    6582
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.38
_cell_volume                     3009.5(17)
_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 0.980
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'Bruker SMART APEX II 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  0.0222
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18224
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.681
_diffrn_reflns_theta_min         2.946
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6451
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'orangish red'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       prism
_exptl_crystal_F_000             1124
_exptl_crystal_preparation       Luminescent
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         13256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0609P)^2^+0.0346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10210
_reflns_number_total             13256
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04538k2.cif
_cod_data_source_block           3b
_cod_depositor_comments
'Adding full bibliography for 7048779--7048781.cif.'
_cod_original_cell_volume        3009.6(16)
_cod_database_code               7048780
_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,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O01(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), 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), C40(H40), C41(H41), C42(H42), C43(H43), C48(H48), C49(H49),
  C51(H51), C52(H52), C53(H53), C54(H54), C57(H57), C58(H58), C59(H59),
 C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67)
2.c Tetrahedral OH refined with riding coordinates:
 O02(H02)
2.d Idealised Me refined as rotating group:
 C02(H02A,H02B,H02C)
;
_shelx_res_checksum              64141
_shelx_fab_checksum              5306
_olex2_submission_special_instructions 'No special instructions were received'