Fluorescent bio-nanocomposites based on chitosan reinforced hemicyanine dye-modified montmorillonite
Mekhzoum, M. E. M.; Essassi, E. M.; Qaiss, A.; Bouhfid, R.; RSC Adv. 6 (2016) 111472–; doi:10.1039/C6RA23320A

data_7227171
_publ_section_title
;
 Fluorescent bio-nanocomposites based on chitosan reinforced hemicyanine
 dye-modified montmorillonite
;
_journal_issue                   112
_journal_name_full               'RSC Adv.'
_journal_page_first              111472
_journal_paper_doi               10.1039/C6RA23320A
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'I, C16.87 H15.62 N O S'
_chemical_formula_sum            'C17.05 H16.14 I N O S'
_chemical_formula_weight         409.98
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-10-05
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-10-28 deposited with the CCDC.
2016-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.0000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4292(2)
_cell_length_b                   10.7679(2)
_cell_length_c                   20.5682(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1645.39(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27295
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.094
_diffrn_reflns_theta_min         1.980
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.071
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_F_000             810
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0000(3)
_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   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4401
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          8.086
_refine_ls_shift/su_mean         0.042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+0.6928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3254
_reflns_number_total             4401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra23320a2.cif
_cod_data_source_block           HDb_a
_cod_database_code               7227171
_shelxl_version_number           2014-3
_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 C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C0AA) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
4.b Aromatic/amide H refined with riding coordinates:
 C5BA(H5BA), C2AA(H2AA), C5AA(H5AA), C6AA(H6AA), C3AA(H3AA), C2BA(H2BA),
 C3BA(H3BA), C9AA(H9AA), C0BA(H0BA), C1BA(H1BA)
4.c Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC)
4.d Idealised tetrahedral OH refined as rotating group:
 O(H)
;
_olex2_submission_special_instructions 'No special instructions were received'