New molecular architectures containing low-valent cluster centres with di- and trimetalated 2-vinylpyrazine ligands: synthesis and molecular structures of Ru5(CO)15(μ5-C4H2N2CHCH)(μ-H)2 and Ru8(CO)24(μ7-C4H2N2CHC)(μ-H)3
Hossain, Md. Monir; Akter, Nahid; Ghosh, Shishir; Nesterov, Vladimir N.; Richmond, Michael G.; Hogarth, Graeme; Kabir, Shariff E.; RSC Advances 9 (2019) 21025–; doi:10.1039/C9RA03841H

data_7233025
_publ_section_title
;
 New molecular architectures containing low-valent cluster centres with
 di- and trimetalated 2-vinylpyrazine ligands: synthesis and molecular
 structures of Ru5(CO)15(\m5-C4H2N2CH&#xE001;CH)(\m-H)2 and
 Ru8(CO)24(\m7-C4H2N2CH&#xE001;C)(\m-H)3
;
_journal_issue                   36
_journal_name_full               'RSC Advances'
_journal_page_first              21025
_journal_paper_doi               10.1039/C9RA03841H
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C38 H30 Cl2 N2 O6 P2 Ru3'
_chemical_formula_weight         1046.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-11-27 deposited with the CCDC.    2019-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.527(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8780(7)
_cell_length_b                   18.0767(11)
_cell_length_c                   19.8398(12)
_cell_measurement_reflns_used    9637
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.6623
_cell_measurement_theta_min      2.2533
_cell_volume                     3876.0(4)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1196
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            62857
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_min         2.196
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_description       Block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.117
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         9637
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0299P)^2^+14.3692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6223
_reflns_number_total             9637
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra03841h2.cif
_cod_data_source_block           shelx
_cod_database_code               7233025
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.717
_shelx_estimated_absorpt_t_max   0.959
_shelx_res_checksum              95921