Osmium(ii) complexes for light-driven aerobic oxidation of amines to imines.
Li, Yong-Hui; Liu, Xiao-Le; Yu, Zhen-Tao; Li, Zhao-Sheng; Yan, Shi-Cheng; Chen, Guang-Hui; Zou, Zhi-Gang; Dalton transactions (Cambridge, England : 2003) 45 (2016) 12400–12408; doi:10.1039/c6dt02331b

data_7039801
_publ_section_title
;
 Osmium(ii) complexes for light-driven aerobic oxidation of amines to
 imines.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12400
_journal_page_last               12408
_journal_paper_doi               10.1039/c6dt02331b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C22 H13 F6 N9 O Os'
_chemical_formula_sum            'C22 H13 F6 N9 O Os'
_chemical_formula_weight         723.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-06-13 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                68.593(2)
_cell_angle_beta                 69.189(2)
_cell_angle_gamma                84.135(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3688(8)
_cell_length_b                   11.6384(8)
_cell_length_c                   13.3026(9)
_cell_measurement_reflns_used    3973
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.27
_cell_measurement_theta_min      3.17
_cell_volume                     1531.02(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14167
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    4.230
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         5466
_refine_ls_number_restraints     1377
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+2.2681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                4173
_reflns_number_total             5466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02331b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039800--7039801.cif.
;
_cod_original_cell_volume        1531.02(18)
_cod_original_sg_symbol_Hall     '-P1   '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7039801