Multi-pyridine decorated Fe(ii) and Ru(ii) complexes by Pd(0)-catalysed cross couplings: new building blocks for metallosupramolecular assemblies.
Yang, Jiajia; Clegg, Jack K.; Jiang, Qibai; Lui, Xiaoming; Yan, Hong; Zhong, Wei; Beves, Jonathon E.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 15625–15636; doi:10.1039/c3dt52331d

data_7023808
_publ_section_title
;
 Multi-pyridine decorated Fe(ii) and Ru(ii) complexes by Pd(0)-catalysed
 cross couplings: new building blocks for metallosupramolecular
 assemblies.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15625
_journal_page_last               15636
_journal_paper_doi               10.1039/c3dt52331d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C186 H126 Ru3 N30, (N O3), 5(P F6)'
_chemical_formula_sum            'C186 H126 F30 N31 O3 P5 Ru3'
_chemical_formula_weight         3871.23
_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   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2013-07-03 # Formatted by publCIF
;
_cell_angle_alpha                81.138(5)
_cell_angle_beta                 81.923(5)
_cell_angle_gamma                84.253(5)
_cell_formula_units_Z            2
_cell_length_a                   19.323(5)
_cell_length_b                   20.548(6)
_cell_length_c                   26.542(7)
_cell_measurement_reflns_used    3853
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.600
_cell_measurement_theta_min      2.157
_cell_volume                     10276(5)
_computing_cell_refinement       'SAINT (Bruker-Nonius, 2003)'
_computing_data_reduction
'SAINT (Bruker-Nonius, 2003), XPREP (Bruker-Nonius, 2003)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997), WINGX-32 (Farrugia, 1999)'
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.576
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-APEX II'
_diffrn_measurement_method       \w+\f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1063
_diffrn_reflns_Laue_measured_fraction_full 0.576
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21222
_diffrn_reflns_point_group_measured_fraction_full 0.576
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         20.816
_diffrn_reflns_theta_min         2.937
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  0.428305
_exptl_absorpt_correction_T_min  0.358723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1232
_refine_ls_number_reflns         21222
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.289
_refine_ls_R_factor_all          0.1947
_refine_ls_R_factor_gt           0.1204
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3256
_refine_ls_wR_factor_ref         0.3787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12407
_reflns_number_total             21222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt52331d.txt
_cod_data_source_block           twin5
_cod_database_code               7023808
_shelxl_version_number           2013-4