Heteronuclear bipyrimidine-bridged Ru‒Ln and Os‒Ln dyads: low-energy 3MLCT states as energy-donors to Yb(iii) and Nd(iii)
Lazarides, Theodore; Adams, Harry; Sykes, Daniel; Faulkner, Stephen; Calogero, Giuseppe; Ward, Michael D.; Dalton Transactions  (2008) 691–698; doi:10.1039/b714640j

data_7003238
_publ_section_title
;
 Heteronuclear bipyrimidine-bridged Ru--Ln and Os--Ln dyads: low-energy
 3MLCT states as energy-donors to Yb(iii) and Nd(iii)
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              691
_journal_page_last               698
_journal_paper_doi               10.1039/b714640j
_journal_year                    2008
_chemical_formula_sum            'C44 H39 Cl2 F18 N8 Nd O8 Ru S2'
_chemical_formula_weight         1530.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.040(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.802(11)
_cell_length_b                   12.338(7)
_cell_length_c                   24.436(13)
_cell_measurement_reflns_used    1018
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      52.840
_cell_measurement_theta_min      5.261
_cell_volume                     5996(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65561
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.8979
_exptl_absorpt_correction_T_min  0.6090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3020
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.045
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         13614
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0697P)^2^+27.8313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                8913
_reflns_number_total             13614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714640j.txt
_cod_data_source_block           imw286m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5996(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7003238