Does geometry matter? Effect of the ligand position in bimetallic ruthenium polypyridine siblings.
Domínguez, Sofía E; Pieslinger, German E.; Sanchez-Merlinsky, Luciano; Baraldo, Luis M.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4125–4135; doi:10.1039/d0dt00040j

data_7703960
_publ_section_title
;
 Does geometry matter? Effect of the ligand position in bimetallic
 ruthenium polypyridine siblings.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4125
_journal_page_last               4135
_journal_paper_doi               10.1039/d0dt00040j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C50 H45 F12 N11 O P2 Ru2 S'
_chemical_formula_weight         1340.11
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-16 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.636(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.480(8)
_cell_length_b                   17.680(5)
_cell_length_c                   22.610(4)
_cell_measurement_reflns_used    24129
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      26.998
_cell_measurement_theta_min      1.700
_cell_volume                     5383(4)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'MXCuBE (Gabadinho et al., 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'custom air-bearing with MK3 mini-kappa'
_diffrn_measurement_method       'shuterless \f scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82602
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            112992
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        29.710
_diffrn_reflns_theta_max         31.420
_diffrn_reflns_theta_min         1.700
_diffrn_source                   LNLS-MX2
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_description       rod
_exptl_crystal_F_000             2688
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.280
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         9893
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0240P)^2^+34.2910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1224
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8792
_reflns_number_total             9893
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00040j2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7703960
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details
;
_exptl_absorpt_correction_T_min and _exptl_absorpt_correction_T_max
from ABSORP.cbf, the absorption factors used by XDS.
;
_shelx_res_checksum              27541