Development of an efficient magnetically separable nanocatalyst: Theoretical approach on the role of ligand backbone on epoxidation capability
Chattopadhyay, Tanmay; Adhikary, Jaydeep; Datta, Arnab; Dasgupta, Sanchari; Chakraborty, Aratrika; Menendez-Rodriguez, M. Isabel; RSC Adv.  (2015) –; doi:10.1039/C5RA17484H

data_7223008
_publ_section_title
;
 Development of an efficient magnetically separable nanocatalyst:
 Theoretical approach on the role of ligand backbone on epoxidation
 capability
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA17484H
_journal_year                    2015
_chemical_formula_sum            'C20 H19 Br4 Cl Fe N3 O3'
_chemical_formula_weight         760.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-24 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.192(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.314(6)
_cell_length_b                   14.720(6)
_cell_length_c                   13.228(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2543.1(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8389
_diffrn_reflns_theta_full        21.80
_diffrn_reflns_theta_max         21.80
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    7.009
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1468
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         2956
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+2.1100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                1883
_reflns_number_total             2956
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5ra17484h2.cif
_cod_data_source_block           dd564a
_cod_original_cell_volume        2543.2(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7223008