Highly active, chemo- and enantioselective Pt-SPO catalytic systems for the synthesis of aromatic carboxamides
Gulyás, Henrik; Rivilla, Ivan; Curreli, Simona; Freixa, Zoraida; van Leeuwen, Piet W. N. M.; Catal. Sci. Technol. 5 (2015) 3822–; doi:10.1039/C5CY00627A

data_1520028
_publ_section_title
;
 Highly active, chemo- and enantioselective Pt-SPO catalytic systems for
 the synthesis of aromatic carboxamides
;
_journal_issue                   7
_journal_name_full               'Catal. Sci. Technol.'
_journal_page_first              3822
_journal_paper_doi               10.1039/C5CY00627A
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C7 H6 Br N O'
_chemical_formula_weight         200.04
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-04-27 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   9.8821(17)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      4.13
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_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
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_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
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_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
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_diffrn_reflns_Laue_measured_fraction_full 0.969
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_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
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_refine_diff_density_max         1.139
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1565
_reflns_number_total             1998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cy00627a2.cif
_cod_data_source_block           HG_SS16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1520028--1520034.cif.
;
_cod_original_cell_volume        742.2(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1520028
_shelx_estimated_absorpt_t_min   0.342
_shelx_estimated_absorpt_t_max   0.811
_shelxl_version_number           2014-3
_shelx_res_checksum              32440