Further insights into ruthenium(II) piano-stool complexes with N-alkyl imidazoles
Djukić, Maja; Jeremić, Marija S.; Jelić, Ratomir; Klisurić, Olivera; Kojić, Vesna; Jakimov, Dimitar; Djurdjević, Predrag; Matović, Zoran D.; Inorganica Chimica Acta 483 (2018) 359–370; doi:10.1016/j.ica.2018.08.031

data_1563875
_publ_section_title
;
 Further insights into ruthenium(II) piano-stool complexes with N-alkyl
 imidazoles
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              359
_journal_page_last               370
_journal_paper_doi               10.1016/j.ica.2018.08.031
_journal_volume                  483
_journal_year                    2018
_chemical_formula_sum            'C32 H48 Cl4 N4 Ru2'
_chemical_formula_weight         832.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                67.220(4)
_cell_angle_beta                 85.967(4)
_cell_angle_gamma                75.689(4)
_cell_formula_units_Z            2
_cell_length_a                   9.9409(5)
_cell_length_b                   13.0337(5)
_cell_length_c                   15.5195(7)
_cell_measurement_reflns_used    4734
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8010
_cell_measurement_theta_min      3.0570
_cell_volume                     1795.71(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution
'Sheldrick GM (2015) Acta Crystallogr A 71:3--8'
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14491
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.118
_diffrn_reflns_theta_min         2.460
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (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    1.540
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         8122
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0245P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0671
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5901
_reflns_number_total             8122
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2018-483-359.cif
_cod_data_source_block           2
_cod_database_code               1563875
_shelxl_version_number           2014/6
_shelx_res_checksum              94957
_shelx_hkl_checksum              34461