Brightening Quinolineimines by Al(3+) and Subsequent Quenching by PPi/PA in Aqueous Medium: Synthesis, Crystal Structures, Binding Behavior, Theoretical and Cell Imaging Studies.
Asthana, Sharad Kumar; Kumar, Ajit; Neeraj, ?; Shweta, ?; Hira, Sumit Kumar; Manna, Partha Pratim; Upadhyay, K. K.; Inorganic chemistry 56 (2017) 3315–3323; doi:10.1021/acs.inorgchem.6b02752

data_4345309
_publ_section_title
;
 Brightening Quinolineimines by Al(3+) and Subsequent Quenching by PPi/PA
 in Aqueous Medium: Synthesis, Crystal Structures, Binding Behavior,
 Theoretical and Cell Imaging Studies.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3315
_journal_page_last               3323
_journal_paper_doi               10.1021/acs.inorgchem.6b02752
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C34 H24 Al N8 O6'
_chemical_formula_sum            'C34 H24 Al N8 O6'
_chemical_formula_weight         667.59
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-10-07
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90.062(3)
_cell_angle_beta                 68.455(3)
_cell_angle_gamma                63.664(3)
_cell_formula_units_Z            4
_cell_length_a                   16.1557(18)
_cell_length_b                   16.9686(19)
_cell_length_c                   18.876(2)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.30
_cell_volume                     4229.2(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.1428
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21040
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.406
_diffrn_reflns_theta_min         2.232
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1075 before and 0.0566 after correction.
The Ratio of minimum to maximum transmission is 0.8426.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         20896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.1836
_refine_ls_R_factor_gt           0.0921
_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^)+(0.1436P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2359
_refine_ls_wR_factor_ref         0.2645
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7991
_reflns_number_total             20896
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02752_si_002.cif
_cod_data_source_block           sarad
_cod_depositor_comments
'Adding full bibliography for 4345308--4345310.cif.'
_cod_original_cell_volume        4229.3(8)
_cod_database_code               4345309
_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 Aromatic/amide H refined with riding coordinates:
 C00Z(H00Z), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01F(H01F), C01I(H01I), C01J(H01J), C01M(H01M), C01N(H01N),
 C01O(H01O), C01R(H01R), C01S(H01S), C01U(H01U), C01W(H01W), C022(H022),
 C023(H023), C024(H024), C027(H027), C028(H028), C02B(H02H), C02D(H02J),
 C02E(H02K), C02G(H02G), C02I(H02I), C02L(H02L), C02M(H02P), C02N(H02Q),
 C02Q(H02R), C02R(H02S), C02S(H02T), C02U(H02U), C02X(H02X), C02Y(H02Y)
2.b Idealised Me refined as rotating group:
 C01Z(H01A,H01B,H01C), C02A(H02A,H02B,H02C), C02C(H02D,H02E,H02F), C02J(H02M,
 H02N,H02O)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'