Efficient conversion of alkenes to chlorohydrins by a Ru-based artificial enzyme.
Lopez, Sarah; Rondot, Laurianne; Cavazza, Christine; Iannello, Marina; Boeri-Erba, Elisabetta; Burzlaff, Nicolai; Strinitz, Frank; Jorge-Robin, Adeline; Marchi-Delapierre, Caroline; Ménage, Stéphane; Chemical communications (Cambridge, England) 53 (2017) 3579–3582; doi:10.1039/c6cc08873b

data_7119784
_publ_section_title
;
 Efficient conversion of alkenes to chlorohydrins by a Ru-based artificial
 enzyme.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3579
_journal_page_last               3582
_journal_paper_doi               10.1039/c6cc08873b
_journal_volume                  53
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'2(C10 H7 Cl N4 O4 Ru), 0.5(C4 H10 O), (C H4 O)'
_chemical_formula_sum            'C23 H23 Cl2 N8 O9.5 Ru2'
_chemical_formula_weight         836.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-04-21T15:04:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-04-29 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.863(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.3947(16)
_cell_length_b                   14.8749(10)
_cell_length_c                   26.532(4)
_cell_measurement_reflns_used    108
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      6
_cell_measurement_wavelength     0.71073
_cell_volume                     6462.3(12)
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
 \f- and \w-rotations with 1.00 \% and 120 sec per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            49870
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.72
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3320
_exptl_crystal_recrystallization_method 'Vapour diffusion'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.457
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.361
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         7427
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.358
_refine_ls_R_factor_all          0.104
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+170.6325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2055
_refine_ls_wR_factor_ref         0.2252
_reflns_number_gt                5879
_reflns_number_total             7427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc08873b2.cif
_cod_data_source_block           fsbu18
_cod_depositor_comments          'Adding full bibliography for 7119784.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C23 H23 Cl2 N8 O9.50 Ru2'
_cod_database_code               7119784