A new MCM-41 supported HPF6 catalyst for the library synthesis of highly substituted 1,4-dihydropyridines and oxidation to pyridines: report of one-dimensional packing towards LMSOMs and studies on their photophysical properties
Ray, Suman; Brown, Mike; Bhaumik, Asim; Dutta, Arghya; Mukhopadhyay, Chhanda; Green Chemistry 15 (2013) 1910–; doi:10.1039/c3gc40441b

data_7210021
_publ_section_title
;
 A new MCM-41 supported HPF6 catalyst for the library synthesis of highly
 substituted 1,4-dihydropyridines and oxidation to pyridines: report of
 one-dimensional packing towards LMSOMs and studies on their photophysical
 properties
;
_journal_issue                   7
_journal_name_full               'Green Chemistry'
_journal_page_first              1910
_journal_paper_doi               10.1039/c3gc40441b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C21 H18 Br N O S'
_chemical_formula_sum            'C21 H18 Br N O S'
_chemical_formula_weight         412.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.183(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.569(2)
_cell_length_b                   24.721(10)
_cell_length_c                   13.606(6)
_cell_measurement_temperature    296(2)
_cell_volume                     1837.6(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11983
_diffrn_reflns_theta_full        24.87
_diffrn_reflns_theta_max         24.87
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    2.359
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.739
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1073P)^2^+4.7951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.2097
_reflns_number_gt                2164
_reflns_number_total             3135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3gc40441b.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1837.5(13)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7210021