A new fluorescent–colorimetric chemosensor for cobalt(ii) ions based on bis-benzimidazolium salt with three anthraquinone groups
Liu, Qing-Xiang; Hu, Ze-Liang; Zhao, Zhi-Xiang; New Journal of Chemistry 42 (2018) 20049–; doi:10.1039/C8NJ04983A

data_7057919
_publ_section_title
;
 A new fluorescent--colorimetric chemosensor for cobalt(ii) ions based on
 bis-benzimidazolium salt with three anthraquinone groups
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20049
_journal_paper_doi               10.1039/C8NJ04983A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C64 H46 N4 O12, 2(F6 P)'
_chemical_formula_sum            'C64 H46 F12 N4 O12 P2'
_chemical_formula_weight         1352.99
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-06-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2018-07-09 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.305(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.9543(10)
_cell_length_b                   12.4115(6)
_cell_length_c                   19.0197(9)
_cell_measurement_reflns_used    8149
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.8780
_cell_measurement_theta_min      2.2210
_cell_volume                     5595.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     56.00  97.00   1.00   10.36    --   11.08 178.00  90.00   41
  2  \w    -60.00  63.00   1.00   10.36    --   11.08   0.00-180.00  123
  3  \w    -18.00  22.00   1.00   10.36    --  -11.24 -99.00  90.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0015811000
_diffrn_orient_matrix_UB_12      0.0484397000
_diffrn_orient_matrix_UB_13      0.0199708000
_diffrn_orient_matrix_UB_21      -0.0124606000
_diffrn_orient_matrix_UB_22      0.0284841000
_diffrn_orient_matrix_UB_23      -0.0306096000
_diffrn_orient_matrix_UB_31      -0.0271737000
_diffrn_orient_matrix_UB_32      -0.0103613000
_diffrn_orient_matrix_UB_33      0.0091719000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25490
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.082
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         9847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0390P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6736
_reflns_number_total             9847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj04983a2.cif
_cod_data_source_block           a180531c
_cod_depositor_comments          'Adding full bibliography for 7057919.cif.'
_cod_original_cell_volume        5595.4(5)
_cod_database_code               7057919
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C24(H24A,H24B), C25(H25A,H25B), C40(H40A,
 H40B), C41(H41A,H41B), C49(H49A,H49B), C50(H50A,H50B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C17(H17), C19(H19),
 C20(H20), C21(H21), C22(H22), C31(H31), C32(H32), C33(H33), C37(H37), C38(H38),
  C39(H39), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C56(H56),
 C57(H57), C58(H58), C62(H62), C63(H63), C64(H64)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O11(H11)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2018-05-31
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.255
_oxdiff_exptl_absorpt_empirical_full_min 0.845