Electrocatalytic reduction of CO2to CO by a mononuclear ruthenium(ii) complex
Hadadzadeh, Hassan; Farrokhpour, Hossein; Simpson, Jim; Shakeri, Jamaladin; Daryanavard, Marzieh; Shokrollahi, Marzieh; New J. Chem. 40 (2016) 6347–; doi:10.1039/C5NJ03600C

data_7055548
_publ_section_title
;
 Electrocatalytic reduction of CO2to CO by a mononuclear ruthenium(ii)
 complex
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              6347
_journal_paper_doi               10.1039/C5NJ03600C
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C30 H24 N8 Cl Ru, P F6, 0.5(C3 H6 N O)'
_chemical_formula_sum            'C31.5 H27 Cl F6 N8.5 O0.5 P Ru'
_chemical_formula_weight         814.10
_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-2014/7
_audit_update_record
;
2016-04-22 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                84.904(2)
_cell_angle_beta                 68.132(3)
_cell_angle_gamma                68.142(3)
_cell_formula_units_Z            4
_cell_length_a                   15.4810(6)
_cell_length_b                   16.0850(5)
_cell_length_c                   16.8860(4)
_cell_measurement_reflns_used    19787
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.1070
_cell_measurement_theta_min      3.4620
_cell_volume                     3615.6(2)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2013)'
_computing_data_collection       'CrysAlisPro, (Agilent, 2013)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material
;
SHELXL-2014 (Sheldrick, 2015), enCIFer (Allen <i>et al.</i>, 2004), 
PLATON (Spek, 2009),  PublCIF (Westrip 2010)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015); TITAN (Hunter & Simpson, 1999)
PLATON (Spek, 2015)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            57795
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         76.167
_diffrn_reflns_theta_min         3.307
_exptl_absorpt_coefficient_mu    5.208
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             1638
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.816
_refine_diff_density_min         -2.073
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         14995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1083P)^2^+8.8295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.1886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12310
_reflns_number_total             14995
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj03600c2.cif
_cod_data_source_block           fa142_sq
_cod_depositor_comments          'Adding full bibliography for 7055548.cif.'
_cod_database_code               7055548
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.422
_shelx_estimated_absorpt_t_max   0.819
_shelx_res_checksum              50842
_shelx_fab_checksum              91325