Establishing the mechanism of Rh-catalysed activation of O(2) by H(2).
Inoki, Daisuke; Matsumoto, Takahiro; Hayashi, Hideki; Takashita, Keisuke; Nakai, Hidetaka; Ogo, Seiji; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4328–4334; doi:10.1039/c1dt11599e

data_7018274
_publ_section_title
;
 Establishing the mechanism of Rh-catalysed activation of O(2) by H(2).
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4328
_journal_page_last               4334
_journal_paper_doi               10.1039/c1dt11599e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C18 H14 F3 N4 O3 Rh S'
_chemical_formula_weight         526.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Wed Aug 10 08:53:18 2011'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                112.088(2)
_cell_angle_beta                 99.879(3)
_cell_angle_gamma                101.268(1)
_cell_formula_units_Z            2
_cell_length_a                   6.830(2)
_cell_length_b                   12.518(3)
_cell_length_c                   12.608(3)
_cell_measurement_reflns_used    2223
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     943.3(4)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      123.2
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.9561
_diffrn_measurement_device_type  'Rigaku/MSC Saturn CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10055
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             524.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4121
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.0026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03700(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                3874
_reflns_number_total             4121
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c1dt11599e.txt
_cod_data_source_block           '_Rh_low_valent'
_cod_original_cell_volume        943.4(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C18 H14 F3 N4 O3 Rh S '
_cod_database_code               7018274