A rhodamine–quinoline based chemodosimeter capable of recognising endogenous OCl− in human blood cells
Goswami, Shyamaprosad; Das, Sangita; Aich, Krishnendu; Nandi, Prasanta Kumar; Ghoshal, Kakali; Quah, Ching Kheng; Bhattacharyya, Maitree; Fun, Hoong-Kun; Abdel-Aziz, Hatem A.; RSC Adv. 4 (2014) 24881–; doi:10.1039/C4RA03200D

data_7235686
_publ_section_title
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 A rhodamine--quinoline based chemodosimeter capable of recognising
 endogenous OCl&#x2212; in human blood cells
;
_journal_issue                   47
_journal_name_full               'RSC Adv.'
_journal_page_first              24881
_journal_paper_doi               10.1039/C4RA03200D
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C39 H39 N5 O4'
_chemical_formula_sum            'C39 H39 N5 O4'
_chemical_formula_weight         641.75
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.684(3)
_cell_angle_beta                 91.243(3)
_cell_angle_gamma                102.218(2)
_cell_formula_units_Z            4
_cell_length_a                   12.0129(13)
_cell_length_b                   13.4609(14)
_cell_length_c                   22.928(2)
_cell_measurement_reflns_used    3767
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.17
_cell_measurement_theta_min      2.26
_cell_volume                     3608.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Bruker SMART APEX II DUO CCD area-detector diffractometer 
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46084
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0030(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         12581
_refine_ls_number_restraints     760
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1001P)^2^+1.0086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.2346
_reflns_number_gt                5644
_reflns_number_total             12581
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4ra03200d2.cif
_cod_data_source_block           mo_fs230_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3608.6(7)
_cod_database_code               7235686