Abnormal bis-NHC mediated aerial oxidation of arylaldehydes: highly efficient transformation of arylaldehydes to the corresponding carboxylic acids catalyzed by organic catalysts
Yang, Wei; Gou, Gao-Zhang; Wang, Yi; Fu, Wen-Fu; RSC Advances 3 (2013) 6334–; doi:10.1039/c3ra00046j

data_7238874
_publ_section_title
;
 Abnormal bis-NHC mediated aerial oxidation of arylaldehydes: highly
 efficient transformation of arylaldehydes to the corresponding carboxylic
 acids catalyzed by organic catalysts
;
_journal_issue                   18
_journal_name_full               'RSC Advances'
_journal_page_first              6334
_journal_paper_doi               10.1039/c3ra00046j
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C26 H32 Br2 N4'
_chemical_formula_weight         560.38
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.050(4)
_cell_length_b                   6.7540(14)
_cell_length_c                   21.429(4)
_cell_measurement_reflns_used    8031
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     2612.4(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  RAXIS-RAPID
_diffrn_measurement_method       '\w scans'
_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  0.0760
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_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22541
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    3.123
_exptl_absorpt_correction_T_max  0.6349
_exptl_absorpt_correction_T_min  0.5466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   PROCESS-AUTO
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.514(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5850
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0827P)^2^+0.1449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                3248
_reflns_number_total             5850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra00046j.txt
_cod_data_source_block           sa
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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        2612.5(9)
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7238874