Stepwise synthesis of mixed-metal assemblies using pre-formed Ru(II) ‘complex ligands’ as building blocks
Metherell, Alexander; Ward, Michael D.; RSC Adv.  (2016) –; doi:10.1039/C5RA22694E

data_7223884
_publ_section_title
;
 Stepwise synthesis of mixed-metal assemblies using pre-formed Ru(II)
 &#x2018;complex ligands&#x2019; as building blocks
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA22694E
_journal_year                    2016
_chemical_formula_sum            'C443 H399 B24 Co6 F96 N119 O25 Ru6'
_chemical_formula_weight         10833.23
_chemical_properties_physical    Efflorescent
_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-2014/7
_audit_update_record
;
2016-01-06 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                84.340(5)
_cell_angle_beta                 88.764(5)
_cell_angle_gamma                87.336(8)
_cell_formula_units_Z            2
_cell_length_a                   26.036(5)
_cell_length_b                   27.068(6)
_cell_length_c                   42.869(10)
_cell_measurement_reflns_used    4364
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.44
_cell_measurement_theta_min      2.22
_cell_volume                     30027(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1236
_diffrn_reflns_av_unetI/netI     0.2611
_diffrn_reflns_laue_measured_fraction_full 0.972
_diffrn_reflns_laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            107024
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        20.944
_diffrn_reflns_theta_max         20.944
_diffrn_reflns_theta_min         0.854
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.6105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       lath
_exptl_crystal_F_000             11000
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Nitromethane, di(isopropyl)ether'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.499
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1895
_refine_ls_number_reflns         62175
_refine_ls_number_restraints     302
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.2405
_refine_ls_R_factor_gt           0.1289
_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          0.3298
_refine_ls_wR_factor_ref         0.4011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25817
_reflns_number_total             62175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra22694e2.cif
_cod_data_source_block           p-1_sq
_cod_database_code               7223884
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              47852
_shelx_fab_checksum              80659