Enhancement of electrocatalytic abilities for reducing carbon dioxide: functionalization with a redox-active ligand-coordinated metal complex.
Ahsan, Habib Md; Breedlove, Brian K.; Piangrawee, Santivongskul; Mian, Mohammad Rasel; Fetoh, Ahmed; Cosquer, Goulven; Yamashita, Masahiro; Dalton transactions (Cambridge, England : 2003) 47 (2018) 11313–11316; doi:10.1039/c8dt02288g

data_7047141
_publ_section_title
;
 Enhancement of electrocatalytic abilities for reducing carbon dioxide:
 functionalization with a redox-active ligand-coordinated metal complex.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11313
_journal_page_last               11316
_journal_paper_doi               10.1039/c8dt02288g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C37 H38.86 Cl3 N8 Ni O5.43 Ru'
_chemical_formula_weight         948.64
_chemical_name_systematic        '[(bpy)2Ru(?-qlca)NiCl2]Cl nH2O MeOH'
_chemical_properties_physical    Air-sensitive
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-01-10 deposited with the CCDC.
2018-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.850(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.458(7)
_cell_length_b                   11.207(7)
_cell_length_c                   15.772(9)
_cell_measurement_reflns_used    1108
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      16.0987
_cell_measurement_theta_min      2.2458
_cell_volume                     2155(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2277
_diffrn_reflns_theta_full        16.20
_diffrn_reflns_theta_max         16.20
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  0.9411
_exptl_absorpt_correction_T_min  0.7488
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             967
_exptl_crystal_preparation       Catalytic
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeOH / EtOEt'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.17(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         1741
_refine_ls_number_restraints     637
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+8.0698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                1537
_reflns_number_total             1741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt02288g2.cif
_cod_data_source_block           3
_cod_depositor_comments          'Adding full bibliography for 7047141.cif.'
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7047141