A closer look at the formation of bicyclometalated and cyclometalated ruthenium carbonyl complexes
Soumik Mandal; Dipravath K. Seth; Parna Gupta; Inorganica Chimica Acta 397 (2013) 10–20; doi:10.1016/j.ica.2012.11.011

data_1513012
_publ_section_title
;
 A closer look at the formation of bicyclometalated and cyclometalated
 ruthenium carbonyl complexes
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              10
_journal_page_last               20
_journal_paper_doi               10.1016/j.ica.2012.11.011
_journal_volume                  397
_journal_year                    2013
_chemical_formula_moiety         'C56 H43 N O3 P2 Ru, C2 H3 N'
_chemical_formula_sum            'C58 H46 N2 O3 P2 Ru'
_chemical_formula_weight         981.98
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.307(4)
_cell_angle_beta                 96.644(4)
_cell_angle_gamma                100.736(4)
_cell_formula_units_Z            4
_cell_length_a                   10.1621(19)
_cell_length_b                   21.344(4)
_cell_length_c                   22.796(5)
_cell_measurement_reflns_used    4946
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.03
_cell_measurement_theta_min      2.38
_cell_volume                     4683.7(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0858
_diffrn_reflns_av_sigmaI/netI    0.1276
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49993
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; BRUKER, 2008'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.737
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1181
_refine_ls_number_reflns         20015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+7.1715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                11411
_reflns_number_total             20015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-397-10-20-1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1513012