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_7041178
_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         'C56 H49 Cl N2 O6 Os P3 Re S2'
_chemical_formula_sum            'C56 H49 Cl N2 O6 Os P3 Re S2'
_chemical_formula_weight         1414.85
_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                86.006(3)
_cell_angle_beta                 89.093(3)
_cell_angle_gamma                70.522(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9380(4)
_cell_length_b                   17.1986(5)
_cell_length_c                   17.6149(7)
_cell_measurement_reflns_used    5186
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.9360
_cell_measurement_theta_min      2.7130
_cell_volume                     3401.3(2)
_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-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.726
_diffrn_measured_fraction_theta_max 0.689
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.726
_diffrn_reflns_Laue_measured_fraction_max 0.689
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11589
_diffrn_reflns_point_group_measured_fraction_full 0.726
_diffrn_reflns_point_group_measured_fraction_max 0.689
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.676
_diffrn_reflns_theta_min         2.515
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.835
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.263
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET) 
(compiled Mar 28 2014,12:25:20) 
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    1.381
_exptl_crystal_description       needles
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         8.764
_refine_diff_density_min         -2.052
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         9468
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1618P)^2^+23.7824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2336
_refine_ls_wR_factor_ref         0.2493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7949
_reflns_number_total             9468
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03810g2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7041178--7041179.cif.'
_cod_database_code               7041178
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              1280