Homogeneous polymetallic ruthenium(ii)^zinc(ii) complexes: robust catalysts for the efficient hydrogenation of levulinic acid to γ-valerolactone
Amenuvor, Gershon; Darkwa, James; Makhubela, Banothile C. E.; Catalysis Science & Technology 8 (2018) 2370–; doi:10.1039/C8CY00265G

data_1554190
_publ_section_title
;
 Homogeneous polymetallic ruthenium(ii)^zinc(ii) complexes: robust
 catalysts for the efficient hydrogenation of levulinic acid to
 \g-valerolactone
;
_journal_issue                   9
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              2370
_journal_paper_doi               10.1039/C8CY00265G
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C116 Cl8 O8 P4 Ru4 Zn2, 1.46(C5)'
_chemical_formula_sum            'C123.3 Cl8 O8 P4 Ru4 Zn2'
_chemical_formula_weight         2551.30
_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'
_atom_sites_solution_primary     direct
_audit_creation_date             2017-07-18
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2017-10-20 deposited with the CCDC.
2018-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.396(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.387(13)
_cell_length_b                   27.97(2)
_cell_length_c                   26.66(2)
_cell_measurement_temperature    100(2)
_cell_volume                     11979(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.02
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1918
_diffrn_reflns_av_unetI/netI     0.1485
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45477
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        19.373
_diffrn_reflns_theta_max         19.373
_diffrn_reflns_theta_min         1.066
_exptl_absorpt_coefficient_mu    1.169
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             4943
_refine_diff_density_max         1.195
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         10056
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1373P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5292
_reflns_number_total             10056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cy00265g2.cif
_cod_data_source_block           ga055_ilia
_cod_original_cell_volume        11980(17)
_cod_original_formula_sum        'C123.30 Cl8 O8 P4 Ru4 Zn2'
_cod_database_code               1554190
_olex2_refinement_description
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
2. Others
 Sof(C122)=Sof(C124)=Sof(C123)=FVAR(1)
 Fixed Uiso: C122(0.1) C124(0.1) C123(0.1)
;
_shelx_res_checksum              45927
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'