An efficient solvent-free synthesis of bis(indolyl)methane-based naked eye chemosensor for Cu2+ ion from β-chloro-α,β-unsaturated aldehydes using PMA-Cellulose as solid phase reusable catalyst
Kundu, Arijit; Ganguly, Aniruddha; Dhara, Kaliprasanna; Patra, Prasanta; Guchhait, Nikhil; RSC Adv.  (2015) –; doi:10.1039/C5RA09802E

data_7220759
_publ_section_title
;
 An efficient solvent-free synthesis of bis(indolyl)methane-based naked
 eye chemosensor for Cu2+ ion from \b-chloro-\a,\b-unsaturated aldehydes
 using PMA-Cellulose as solid phase reusable catalyst
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA09802E
_journal_year                    2015
_chemical_formula_moiety         'C25 H17 Br Cl N2'
_chemical_formula_sum            'C25 H17 Br Cl N2'
_chemical_formula_weight         460.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_audit_update_record
;
2014-02-10 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                85.599(15)
_cell_angle_beta                 70.767(13)
_cell_angle_gamma                67.602(14)
_cell_formula_units_Z            2
_cell_length_a                   9.802(3)
_cell_length_b                   9.833(3)
_cell_length_c                   12.388(4)
_cell_measurement_reflns_used    3823
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.84
_cell_measurement_theta_min      2.38
_cell_volume                     1040.7(6)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14609
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    2.117
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.034
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+0.1119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                3035
_reflns_number_total             4646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra09802e2.cif
_cod_data_source_block           arijit1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7220759