A novel rhodamine-3,4-dihydro-2H-1,3-benzoxazine conjugate as a highly sensitive and selective chemosensor for Fe3+ions with cytoplasmic cell imaging possibilities
Molla, Habib Ali; Bhowmick, Rahul; Katarkar, Atul; Chaudhuri, Keya; Gangopadhyay, Sumana; Ali, Mahammad; Anal. Methods 7 (2015) 5149–; doi:10.1039/C5AY00754B

data_1519497
_publ_section_title
;
 A novel rhodamine-3,4-dihydro-2H-1,3-benzoxazine conjugate as a highly
 sensitive and selective chemosensor for Fe3+ions with cytoplasmic cell
 imaging possibilities
;
_journal_issue                   12
_journal_name_full               'Anal. Methods'
_journal_page_first              5149
_journal_paper_doi               10.1039/C5AY00754B
_journal_volume                  7
_journal_year                    2015
_chemical_formula_moiety         'C46 H58 N4 O3'
_chemical_formula_sum            'C46 H58 N4 O3'
_chemical_formula_weight         714.96
_chemical_name_systematic        HABIB-L
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-14 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.015(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.313(3)
_cell_length_b                   24.678(4)
_cell_length_c                   9.5642(17)
_cell_measurement_reflns_used    300
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.22
_cell_volume                     3946.8(12)
_computing_cell_refinement       'BRUKER SMART APEX II CCD'
_computing_data_collection       'BRUKER SMART APEX II CCD'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    DIAMOND-3.0
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER SMART APEX-II CCD'
_diffrn_measurement_method       Multi-scan
_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  0.0936
_diffrn_reflns_av_sigmaI/netI    0.1064
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32636
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Block shape'
_exptl_crystal_F_000             1544.0
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         9136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.0861
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2400
_refine_ls_wR_factor_ref         0.2329
_reflns_number_gt                4317
_reflns_number_total             9136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ay00754b2.cif
_cod_data_source_block           habib-l
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1519497.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1519497