Synthesis of a SO3H-bearing carbonaceous solid catalyst, PEG–SAC: application for the easy access to a diversified library of pyran derivatives
Paul, Sanjay; Ghosh, Sirshendu; Bhattacharyya, Pranabes; Das, Asish R.; RSC Advances 3 (2013) 14254–; doi:10.1039/c3ra42352b

data_7239122
_publ_section_title
;
 Synthesis of a SO3H-bearing carbonaceous solid catalyst, PEG--SAC:
 application for the easy access to a diversified library of pyran
 derivatives
;
_journal_issue                   34
_journal_name_full               'RSC Advances'
_journal_page_first              14254
_journal_paper_doi               10.1039/c3ra42352b
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C20 H14 N2 O4'
_chemical_formula_sum            'C20 H14 N2 O4'
_chemical_formula_weight         346.33
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 111.549(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.752(4)
_cell_length_b                   11.307(4)
_cell_length_c                   14.521(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1642.0(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15903
_diffrn_reflns_theta_full        23.60
_diffrn_reflns_theta_max         23.60
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.099
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.136
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2279
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1030P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                1630
_reflns_number_total             2279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra42352b.txt
_cod_data_source_block           ardsp3_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1641.9(10)
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               7239122