Heteroaryl chalcone allied triazole conjugated organosilatranes: Synthesis, Spectral Analysis, Antimicrobial Screening, Photophysical and Theoretical Investigations
Singh, Gurjaspreet; Arora, Aanchal; Chaudhary, Sunita; Maurya, Indresh K.; Aulakh, Darpandeep; Wriedt, Mario; RSC Adv.  (2016) –; doi:10.1039/C6RA13949C

data_7226306
_publ_section_title
;
 Heteroaryl chalcone allied triazole conjugated organosilatranes:
 Synthesis, Spectral Analysis, Antimicrobial Screening, Photophysical and
 Theoretical Investigations
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA13949C
_journal_year                    2016
_chemical_formula_moiety         'C25 H30 N4 O6 Si'
_chemical_formula_sum            'C25 H30 N4 O6 Si'
_chemical_formula_weight         510.62
_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
_audit_block_doi                 10.5517/cc1knx15
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-01-26 deposited with the CCDC.
2016-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.140(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.465(4)
_cell_length_b                   14.136(4)
_cell_length_c                   11.506(3)
_cell_measurement_reflns_used    35925
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.453
_cell_measurement_theta_min      1.317
_cell_volume                     2515.4(12)
_computing_cell_refinement       'APEX2 (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'APEX2 (Bruker, 2013)'
_computing_molecular_graphics    'SHELXP-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1742
_diffrn_reflns_av_unetI/netI     0.2567
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35925
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.453
_diffrn_reflns_theta_min         1.317
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       plates
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.764
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.764
_refine_ls_R_factor_all          0.3379
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1117P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.2767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1166
_reflns_number_total             6281
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra13949c2.cif
_cod_data_source_block           ac12
_cod_original_cell_volume        2515.4(11)
_cod_database_code               7226306
_shelxl_version_number           2013-3
_shelx_res_checksum              81783