Heteromultimetallic compounds based on polyfunctional carboxylate linkers
Jantan, Khairil A.; McArdle, James M.; Mognon, Lorenzo; Fiorini, Valentina; Wilkinson, Luke A.; White, Andrew J. P.; Stagni, Stefano; Long, Nicholas J.; Wilton-Ely, James D. E. T.; New Journal of Chemistry 43 (2019) 3199–; doi:10.1039/C8NJ06455E

data_7058121
_publ_section_title
;
 Heteromultimetallic compounds based on polyfunctional carboxylate linkers
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3199
_journal_paper_doi               10.1039/C8NJ06455E
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety
'C112 H94 N2 O4 P8 Ru2, 2(C24 H20 B), 5(C H2 Cl2)'
_chemical_formula_sum            'C165 H144 B2 Cl10 N2 O4 P8 Ru2'
_chemical_formula_weight         3044.83
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-30 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.572(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3803(4)
_cell_length_b                   21.7537(9)
_cell_length_c                   30.4002(14)
_cell_measurement_reflns_used    6263
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.7240
_cell_measurement_theta_min      2.6950
_cell_volume                     7518.4(5)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            26825
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_min         2.470
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       'blocky needles'
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.973
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         15010
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.1000
_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^)+(0.0340P)^2^+28.9904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10657
_reflns_number_total             15010
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj06455e2.cif
_cod_data_source_block           3_2BPh4
_cod_depositor_comments          'Adding full bibliography for 7058121.cif.'
_cod_database_code               7058121
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              1387