Conversion of CO2 from air into formate using amines and phosphorus-nitrogen PN3P-Ru(ii) pincer complexes
Guan, Chao; Pan, Yupeng; Ang, Eleanor Pei Ling; Hu, Jinsong; Yao, Changguang; Huang, Mei-Hui; Li, Huaifeng; Lai, Zhiping; Huang, Kuo-Wei; Green Chemistry 20 (2018) 4201–; doi:10.1039/C8GC02186D

data_7231243
_publ_section_title
;
 Conversion of CO2 from air into formate using amines and
 phosphorus-nitrogen PN3P-Ru(ii) pincer complexes
;
_journal_issue                   18
_journal_name_full               'Green Chemistry'
_journal_page_first              4201
_journal_paper_doi               10.1039/C8GC02186D
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C H O3, C89 H77 N9 O2 P6 Ru2, Cl'
_chemical_formula_sum            'C90 H78 Cl N9 O5 P6 Ru2'
_chemical_formula_weight         1789.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-05-06
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2018-03-07 deposited with the CCDC.
2018-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.9260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.8345(7)
_cell_length_b                   15.0703(5)
_cell_length_c                   27.8444(9)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      69.78
_cell_measurement_theta_min      2.44
_cell_volume                     9569.4(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_number            17969
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.208
_diffrn_reflns_theta_min         2.442
_exptl_absorpt_coefficient_mu    4.169
_exptl_absorpt_correction_T_max  0.012
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       block
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         3.263
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         17969
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0597
_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^)+(0.1069P)^2^+11.2348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1793
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15058
_reflns_number_total             17969
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8gc02186d2.cif
_cod_data_source_block           guanchao
_cod_depositor_comments
'Adding full bibliography for 7231243--7231244.cif.'
_cod_database_code               7231243
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 Ru2-H
 0.01 with sigma of 1.6
3. Uiso/Uaniso restraints and constraints
Uanis(C71) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C72) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
4.a Riding coordinates:
 O5(H5A), N6(H6A), Ru2(H), Ru1(HA)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C50(H50), C26(H26), C52(H52), C46(H46), C42(H42), C54(H54), C28(H28),
 C24(H24), C8(H8), C27(H27), C29(H29), C67(H67), C10(H10), C30(H30), C72(H72),
 C14(H14), C86(H86), C17(H17), C81(H81), C85(H85), C74(H74), C12(H12), C68(H68),
  C61(H61), C60(H60), C20(H20), C33(H33), C18(H18), C87(H87), C15(H15),
 C32(H32), C55(H55), C41(H41), C76(H76), C79(H79), C51(H51), C80(H80), C58(H58),
  C69(H69), C64(H64), C88(H88), C75(H75), C36(H36), C84(H84), C39(H39),
 C63(H63), C6(H6), C66(H66), C56(H56), C34(H34), C62(H62), C82(H82), C38(H38),
 C35(H35), C23(H23), C5(H5), C11(H11), C73(H73), C45(H45), C70(H70), C22(H22),
 C40(H40), C21(H21), C9(H9), C57(H57), C47(H47), C78(H78), C16(H16), N7(H7),
 N4(H4A), N3(H3), N1(H1), N9(H9A)
;
_shelx_shelxl_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'