Specific Recognition of Cr3+ in Physiological Condition by allyl substituted appendage Rhodamine and Its Cell-Imaging Studies
Sinha, Chittaranjan; Bhanja, Anup Kumar; Mishra, Snehasis; Naskar, Kaushik; Maity, Suvendu; Das Saha, Krishna; Dalton Transactions  (2017) –; doi:10.1039/C7DT03560H

data_7044692
_publ_section_title
;
 Specific Recognition of Cr3+ in Physiological Condition by allyl
 substituted appendage Rhodamine and Its Cell-Imaging Studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03560H
_journal_year                    2017
_chemical_formula_sum            'C41 H44 N6 O6'
_chemical_formula_weight         716.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-15 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.5100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.8294(5)
_cell_length_b                   16.9006(5)
_cell_length_c                   26.2959(7)
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    141(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.88
_cell_volume                     7353.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      141(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0510
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            97357
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.410
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       prism
_exptl_crystal_F_000             3234
_exptl_crystal_size_max          0.549
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   0.862
_exptl_transmission_factor_min   0.745
_refine_diff_density_max         1.943
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         12919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1049P)^2^+6.2969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9805
_reflns_number_total             12919
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03560h2.cif
_cod_data_source_block           743ExtLT_0m_a
_cod_database_code               7044692
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              57998