The stepwise generation of multimetallic complexes based on a vinylbipyridine linkage and their photophysical properties.
Toscani, Anita; Jantan, Khairil A.; Hena, Jubeda B.; Robson, Jonathan A.; Parmenter, Emily J.; Fiorini, Valentina; White, Andrew J. P.; Stagni, Stefano; Wilton-Ely, James D E T; Dalton transactions (Cambridge, England : 2003) 46 (2017) 5558–5570; doi:10.1039/c6dt03810g

data_7041179
_publ_section_title
;
 The stepwise generation of multimetallic complexes based on a
 vinylbipyridine linkage and their photophysical properties.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5558
_journal_page_last               5570
_journal_paper_doi               10.1039/c6dt03810g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C58 H43 Cl2 N4 O4 P2 Re Ru S, 2(C H2 Cl2)'
_chemical_formula_sum            'C60 H47 Cl6 N4 O4 P2 Re Ru S'
_chemical_formula_weight         1481.98
_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
;
2016-09-19 deposited with the CCDC.
2016-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                66.909(3)
_cell_angle_beta                 74.098(3)
_cell_angle_gamma                64.648(4)
_cell_formula_units_Z            2
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_cell_length_b                   15.1437(5)
_cell_length_c                   18.2941(5)
_cell_measurement_reflns_used    6839
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.7690
_cell_measurement_theta_min      2.4540
_cell_volume                     3077.2(2)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
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_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 0.987
_diffrn_measured_fraction_theta_max 0.798
_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  0.0202
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18028
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.241
_diffrn_reflns_theta_min         2.572
_diffrn_source                   'Enhance (Mo) X-ray Source'
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_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
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            Orange
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       blocks
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_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         12133
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0339P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10044
_reflns_number_total             12133
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7041178--7041179.cif.'
_cod_database_code               7041179
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              19830
_shelx_fab_checksum              39339