First synthesis of pyrene functionalized silatranes for mechanistic insight into their potential anti-parasitic and anti-oxidation activities
Singh, Gurjaspreet; Singh, Akshpreet; Singh, Jasbhinder; Aulakh, Darpandeep; Wriedt, Mario; Ruiz , Cristóbal Espinosa; Esteban, Maria A.; Sehgal, Rakesh; Goyal, Kapil; Sinha, Shweta; New Journal of Chemistry 41 (2017) 15165–15172; doi:10.1039/C7NJ03338A

data_7056728
_publ_section_title
;
 First synthesis of pyrene functionalized silatranes for mechanistic
 insight into their potential anti-parasitic and anti-oxidation activities
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15165
_journal_page_last               15172
_journal_paper_doi               10.1039/C7NJ03338A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C26 H28 N2 O3 Si'
_chemical_formula_sum            'C26 H28 N2 O3 Si'
_chemical_formula_weight         444.09
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-06-13 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.649(3)
_cell_length_b                   7.2495(9)
_cell_length_c                   21.908(2)
_cell_measurement_reflns_used    33568
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.308
_cell_measurement_theta_min      1.473
_cell_volume                     4391.3(8)
_computing_cell_refinement       'APEX2 (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'APEX2 (Bruker, 2013)'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXT-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.1299
_diffrn_reflns_av_unetI/netI     0.2694
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33568
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_min         1.473
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 1188 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.32(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.748
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10819
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.748
_refine_ls_R_factor_all          0.2031
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0222P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0960
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                3563
_reflns_number_total             10819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03338a2.cif
_cod_data_source_block           pca11_a
_cod_depositor_comments
;

2018-02-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        4391.1(8)
_cod_original_formula_moiety     'C52 H55 N4 O6 Si2'
_cod_original_formula_sum        'C52 H55 N4 O6 Si2'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     888.18
_cod_database_code               7056728
_shelxl_version_number           2013-3
_shelx_res_checksum              68775