Stepwise synthesis of the heterotrimetallic chains [MRu<sub>2</sub>(dpa)<sub>4</sub>X<sub>2</sub>]<sup>0/1+</sup> using group 7 to group 12 transition metal ions and [Ru<sub>2</sub>(dpa)<sub>4</sub>Cl].
Cheng, Ming-Chuan; Hua, Shao-An; Lv, Qiying; Sigrist, Marc; Lee, Gene-Hsiang; Liu, Yu-Chiao; Chiang, Ming-Hsi; Peng, Shie-Ming; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1422–1434; doi:10.1039/c7dt04114d

data_7045062
_publ_section_title
;
 Stepwise synthesis of the heterotrimetallic chains
 [MRu<sub>2</sub>(dpa)<sub>4</sub>X<sub>2</sub>]<sup>0/1+</sup> using
 group 7 to group 12 transition metal ions and
 [Ru<sub>2</sub>(dpa)<sub>4</sub>Cl].
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1422
_journal_page_last               1434
_journal_paper_doi               10.1039/c7dt04114d
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_sum            'C41 H34 Cl4 Co N12 Ru2'
_chemical_formula_weight         1097.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           34
_space_group_name_Hall           'P 2 -2n'
_space_group_name_H-M_alt        'P n n 2'
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-26 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0347(3)
_cell_length_b                   14.1300(3)
_cell_length_c                   11.2290(3)
_cell_measurement_reflns_used    11811
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.13
_cell_volume                     2068.16(9)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11811
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         2.126
_exptl_absorpt_coefficient_mu    1.424
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_description       block
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
; 
 Flack x determined using 1224 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4298
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0296P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0642
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_full    0.889
_reflns_Friedel_fraction_max     0.795
_reflns_number_gt                3248
_reflns_number_total             4298
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04114d2.cif
_cod_data_source_block           ic15490_1
_cod_depositor_comments
'Adding full bibliography for 7045062--7045073.cif.'
_cod_database_code               7045062
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.600
_shelx_estimated_absorpt_t_max   0.717
_shelx_res_checksum              60317