An aminoquinoline based biocompatible fluorescent and colourimetric pH sensor designed for cancer cell discrimination
Mandal, Jayanta; Ghorai, Pravat; Brandão, Paula; Pal, Kunal; Karmakar, Parimal; Saha, Amrita; New Journal of Chemistry 42 (2018) 19818–; doi:10.1039/C8NJ04753G

data_7057933
_publ_section_title
;
 An aminoquinoline based biocompatible fluorescent and colourimetric pH
 sensor designed for cancer cell discrimination
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19818
_journal_paper_doi               10.1039/C8NJ04753G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C34 H28 N4 O5'
_chemical_formula_weight         572.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_Hall           'I 2 -2c'
_space_group_name_H-M_alt        'I b a 2'
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-09-14 deposited with the CCDC.
2018-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.631(3)
_cell_length_b                   30.140(5)
_cell_length_c                   6.2400(10)
_cell_measurement_reflns_used    730
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.140
_cell_measurement_theta_min      1.351
_cell_volume                     3127.9(9)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            8905
_diffrn_reflns_point_group_measured_fraction_full 0.719
_diffrn_reflns_point_group_measured_fraction_max 0.697
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.140
_diffrn_reflns_theta_min         1.351
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       niddle
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.7045
_exptl_transmission_factor_min   0.6033
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details
;
 Flack x determined using 323 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.8(10)
_refine_ls_extinction_coef       0.046(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2406
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0911
_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^)+(0.1965P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2711
_refine_ls_wR_factor_ref         0.3040
_reflns_Friedel_coverage         0.287
_reflns_Friedel_fraction_full    0.386
_reflns_Friedel_fraction_max     0.344
_reflns_number_gt                1612
_reflns_number_total             2406
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj04753g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7057933.cif.'
_cod_original_cell_volume        3127.8(9)
_cod_database_code               7057933
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              4907
_shelx_hkl_checksum              21941