Functional Model for the [Fe] Hydrogenase Inspired by the Frustrated Lewis Pair Concept.
Kalz, Kai F.; Brinkmeier, Alexander; Dechert, Sebastian; Mata, Ricardo A.; Meyer, Franc; Journal of the American Chemical Society  (2014) 141117115410006–; doi:10.1021/ja509186d

data_4122988
_publ_section_title
;
 Functional Model for the [Fe] Hydrogenase Inspired by the Frustrated
 Lewis Pair Concept.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141117115410006
_journal_paper_doi               10.1021/ja509186d
_journal_year                    2014
_chemical_formula_moiety         'C29 H22 F3 N2 O2 Ru +, C2 H3 N, Br -'
_chemical_formula_sum            'C31 H25 Br F3 N3 O2 Ru'
_chemical_formula_weight         709.52
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                76.337(4)
_cell_angle_beta                 87.560(4)
_cell_angle_gamma                84.662(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6121(5)
_cell_length_b                   11.8218(5)
_cell_length_c                   13.3728(6)
_cell_measurement_reflns_used    18033
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.756
_cell_measurement_theta_min      1.567
_cell_volume                     1469.84(12)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18033
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.756
_diffrn_reflns_theta_min         1.567
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.944
_exptl_absorpt_correction_T_max  0.8580
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0404P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5139
_reflns_number_total             6212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja509186d_si_002.cif
_cod_data_source_block           '[RpImF3]Br-kk32'
_cod_database_code               4122988
_shelx_estimated_absorpt_t_min   0.686
_shelx_estimated_absorpt_t_max   0.876
_shelxl_version_number           2013-4
_shelx_res_checksum              21869
_shelx_hkl_checksum              53470