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_7045072
_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_formula_moiety
'C40 H32 Cl N12 Pd Ru2, C3 H6 O, 2(F6 P), H2 O, O, 0.5(C4 H10 O)'
_chemical_formula_sum            'C45 H45 Cl F12 N12 O3.5 P2 Pd Ru2'
_chemical_formula_weight         1443.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-08-05
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-10-26 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                98.5142(14)
_cell_angle_beta                 100.5271(15)
_cell_angle_gamma                98.7123(14)
_cell_formula_units_Z            2
_cell_length_a                   9.8959(3)
_cell_length_b                   17.3019(5)
_cell_length_c                   17.8514(5)
_cell_measurement_reflns_used    40788
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.18
_cell_volume                     2921.40(15)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0501
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16339
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.180
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.668
_refine_diff_density_min         -2.779
_refine_diff_density_rms         0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         16339
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1636P)^2^+29.0971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2661
_refine_ls_wR_factor_ref         0.3137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10995
_reflns_number_total             16339
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04114d2.cif
_cod_data_source_block           ic16260_twin
_cod_depositor_comments
'Adding full bibliography for 7045062--7045073.cif.'
_cod_original_cell_volume        2921.39(15)
_cod_original_formula_sum        'C45 H45 Cl F12 N12 O3.50 P2 Pd Ru2'
_cod_database_code               7045072
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.753
_olex2_refinement_description
;
1. Others
 Fixed Sof: O4(0.5) C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5) C47(0.5) H47A(0.5)
 H47B(0.5) C48(0.5) H48A(0.5) H48B(0.5) C49(0.5) H49A(0.5) H49B(0.5) H49C(0.5)
 Fixed Uiso: H1(0.047) H2(0.071) H3(0.076) H4(0.065) H7(0.05) H8(0.054)
 H9(0.055) H10(0.042) H11(0.058) H12(0.073) H13(0.078) H14(0.065) H17(0.053)
 H18(0.074) H19(0.054) H20(0.048) H21(0.06) H22(0.074) H23(0.062) H24(0.052)
 H27(0.054) H28(0.057) H29(0.045) H30(0.041) H31(0.045) H32(0.06) H33(0.06)
 H34(0.055) H37(0.07) H38(0.061) H39(0.044) H40(0.041) H44A(0.122) H44B(0.122)
 H44C(0.122) H45A(0.134) H45B(0.134) H45C(0.134) H2A(0.155) H2B(0.155)
 H46A(0.439) H46B(0.439) H46C(0.439) H47A(0.229) H47B(0.229) H48A(0.156)
 H48B(0.156) H49A(0.194) H49B(0.194) H49C(0.194)
 Fixed X: H1(-0.0761) H2(-0.3077) H3(-0.4396) H4(-0.3337) H7(-0.1885) H8(-
 0.2366) H9(-0.2002) H10(-0.0889) H11(0.425) H12(0.6385) H13(0.6819)
 H14(0.5017) H17(0.3319) H18(0.296) H19(0.1819) H20(0.0742) H21(0.2184)
 H22(0.2721) H23(0.2705) H24(0.2601) H27(0.4342) H28(0.5199) H29(0.4194)
 H30(0.2182) H31(0.1359) H32(0.061) H33(-0.0476) H34(-0.0878) H37(-0.2874) H38(-
 0.4653) H39(-0.4389) H40(-0.2322) H44A(0.0813) H44B(-0.0792) H44C(0.0023)
 H45A(-0.1496) H45B(-0.2184) H45C(-0.0728) H46A(0.3646) H46B(0.3971)
 H46C(0.391) H47A(0.1546) H47B(0.1484) H48A(0.0051) H48B(-0.029) H49A(-0.0993)
 H49B(0.057) H49C(0.023)
 Fixed Y: H1(0.2893) H2(0.235) H3(0.1563) H4(0.1369) H7(0.0515) H8(-0.048) H9(-
 0.0141) H10(0.1116) H11(0.3782) H12(0.45) H13(0.4875) H14(0.464) H17(0.5303)
 H18(0.5883) H19(0.51) H20(0.3796) H21(0.198) H22(0.0685) H23(-0.0025)
 H24(0.0611) H27(0.144) H28(0.1249) H29(0.1747) H30(0.2283) H31(0.4729)
 H32(0.5918) H33(0.6185) H34(0.52) H37(0.4213) H38(0.398) H39(0.3198)
 H40(0.271) H44A(0.1681) H44B(0.1275) H44C(0.1105) H45A(0.3145) H45B(0.2355)
 H45C(0.2864) H46A(-0.0313) H46B(0.0638) H46C(0.0156) H47A(0.0168) H47B(-
 0.0314) H48A(0.0859) H48B(0.0428) H49A(0.1681) H49B(0.2111) H49C(0.1681)
 Fixed Z: H1(0.9569) H2(0.9504) H3(0.8318) H4(0.726) H7(0.7053) H8(0.5984)
 H9(0.4785) H10(0.4768) H11(0.9578) H12(0.9579) H13(0.8449) H14(0.7345)
 H17(0.7088) H18(0.5982) H19(0.48) H20(0.4783) H21(0.9572) H22(0.949)
 H23(0.8273) H24(0.7201) H27(0.6958) H28(0.5826) H29(0.4745) H30(0.4778)
 H31(0.9581) H32(0.9521) H33(0.8344) H34(0.7232) H37(0.702) H38(0.5913)
 H39(0.4767) H40(0.4791) H44A(0.2953) H44B(0.2621) H44C(0.3424) H45A(0.333)
 H45B(0.2708) H45C(0.265) H46A(0.0465) H46B(0.0641) H46C(0.1336) H47A(0.0149)
 H47B(0.0845) H48A(0.1615) H48B(0.0725) H49A(0.0822) H49B(0.1234) H49C(0.0346)
;
_shelx_res_checksum              49825
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'