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_7227172
_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, C18 H18 N O S'
_chemical_formula_sum            'C18 H18 I N O S'
_chemical_formula_weight         423.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2016-10-04
_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                97.090(4)
_cell_angle_beta                 99.284(4)
_cell_angle_gamma                91.950(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7022(8)
_cell_length_b                   10.3394(11)
_cell_length_c                   11.3339(12)
_cell_measurement_temperature    293(2)
_cell_volume                     882.61(16)
_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    'XM (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37226
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.614
_diffrn_reflns_theta_min         1.836
_exptl_absorpt_coefficient_mu    1.933
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             420
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         5427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.1170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4776
_reflns_number_total             5427
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra23320a2.cif
_cod_data_source_block           HDa_a
_cod_database_code               7227172
_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
2.a Secondary CH2 refined with riding coordinates:
 C010(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C005(H005), C007(H007), C011(H011), C012(H012), C013(H013), C015(H015),
 C016(H016), C018(H018), C019(H019), C1(H1)
2.c Idealised Me refined as rotating group:
 C020(H02A,H02B,H02C), C(HA,HB,HC)
;
_olex2_submission_special_instructions 'No special instructions were received'