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_7018273
_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            'C15 H16 N5 O9 Rh'
_chemical_formula_weight         513.22
_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             'Fri Aug 5 10:19:39 2011'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                68.371(7)
_cell_angle_beta                 88.574(7)
_cell_angle_gamma                87.024(9)
_cell_formula_units_Z            2
_cell_length_a                   8.395(3)
_cell_length_b                   10.642(3)
_cell_length_c                   11.454(3)
_cell_measurement_reflns_used    2294
_cell_measurement_temperature    223.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     949.9(5)
_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    'DIRDIF94 (PATTY)'
_diffrn_ambient_temperature      223.2
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.9615
_diffrn_measured_fraction_theta_max 0.9615
_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  0.017
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10257
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             516.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4170
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.04100(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                3916
_reflns_number_total             4170
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c1dt11599e.txt
_cod_data_source_block           '_Rh_hydroxo_aqua'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C15 H16 N5 O9 Rh '
_cod_database_code               7018273