SO2 capture enhancement in NU-1000 by the incorporation of a ruthenium gallate organometallic complex
García Ponce, Jorge; Díaz-Ramírez, Mariana L.; Gorla, Saidulu; Navarathna, Chanaka; Sanchez-Lecuona, Gabriela; Donnadieu, Bruno; Ibarra, Ilich A.; Montiel-Palma, Virginia; CrystEngComm 23 (2021) 7479–7484; doi:10.1039/D1CE01076J

data_7243707
_publ_section_title
;
 SO2 capture enhancement in NU-1000 by the incorporation of a ruthenium
 gallate organometallic complex
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              7479
_journal_page_last               7484
_journal_paper_doi               10.1039/D1CE01076J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C51 H51 Cl2 Ga P2 Ru'
_chemical_formula_sum            'C51 H51 Cl2 Ga P2 Ru'
_chemical_formula_weight         967.55
_chemical_name_systematic        'heterobimetallc ruthenium gallate complex'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-23 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                86.296(4)
_cell_angle_beta                 87.495(6)
_cell_angle_gamma                71.750(4)
_cell_formula_units_Z            2
_cell_length_a                   12.004(2)
_cell_length_b                   13.159(2)
_cell_length_c                   14.922(2)
_cell_measurement_reflns_used    2805
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.508
_cell_measurement_theta_min      2.277
_cell_volume                     2233.2(6)
_computing_cell_refinement       'APEX3 v2019.1.0'
_computing_data_collection       'APEX3 v2019.1.0'
_computing_data_reduction        'Saint, APEX v2019.1.0.'
_computing_molecular_graphics    'Mercury V.4.2.0,POV-Ray v 3.7'
_computing_publication_material  'APEX3 v2019.1.0'
_computing_structure_refinement  SHELXTL-2018/3
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS D8 Venture  '
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            86362
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.277
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.151
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0077(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         13617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0165P)^2^+2.1604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12366
_reflns_number_total             13617
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01076j2.cif
_cod_data_source_block           complex_1
_cod_depositor_comments          'Adding full bibliography for 7243707.cif.'
_cod_original_cell_volume        2233.1(6)
_cod_database_code               7243707
_shelx_estimated_absorpt_t_min   0.669
_shelx_estimated_absorpt_t_max   0.843
_shelx_res_checksum              10722
_shelx_hkl_checksum              91161