Fixation of atmospheric carbon dioxide by ruthenium complexes bearing an NHC-based pincer ligand: formation of a methylcarbonato complex and its methylation.
Arikawa, Yasuhiro; Nakamura, Takuo; Ogushi, Shinji; Eguchi, Kazushige; Umakoshi, Keisuke; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5303–5305; doi:10.1039/c5dt00476d

data_7034040
_publ_section_title
;
 Fixation of atmospheric carbon dioxide by ruthenium complexes bearing an
 NHC-based pincer ligand: formation of a methylcarbonato complex and its
 methylation.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5303
_journal_page_last               5305
_journal_paper_doi               10.1039/c5dt00476d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C30 H36 N7 O Ru, P F6, C3 H6 O, C2 O0.50'
_chemical_formula_sum            'C35 H42 F6 N7 O2.5 P Ru'
_chemical_formula_weight         846.80
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2014-12-16 deposited with the CCDC.
2015-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                83.468(9)
_cell_angle_beta                 85.291(11)
_cell_angle_gamma                79.745(10)
_cell_formula_units_Z            2
_cell_length_a                   10.495(3)
_cell_length_b                   12.179(4)
_cell_length_c                   15.393(5)
_cell_measurement_reflns_used    6015
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.02
_cell_volume                     1919.7(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23930
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone/ether'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.630
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     474
_refine_ls_number_reflns         8724
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0619P)^2^+3.4692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                7331
_reflns_number_total             8724
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5dt00476d2.cif
_cod_data_source_block           1438a
_cod_depositor_comments
'Adding full bibliography for 7034038--7034042.cif.'
_cod_original_cell_volume        1919.4(9)
_cod_original_formula_sum        'C35 H42 F6 N7 O2.50 P Ru'
_cod_database_code               7034040