Experimental and computational exploration of ground and excited state properties of highly strained ruthenium terpyridine complexes.
Vallett, Paul J.; Damrauer, Niels H.; The journal of physical chemistry. A 117 (2013) 6489–6507; doi:10.1021/jp404248z

data_1512138
_publ_section_title
;
 Experimental and computational exploration of ground and excited state
 properties of highly strained ruthenium terpyridine complexes.
;
_journal_issue                   30
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              6489
_journal_page_last               6507
_journal_paper_doi               10.1021/jp404248z
_journal_volume                  117
_journal_year                    2013
_chemical_formula_moiety         'C30 H18 Br4 F12 N6 Ru'
_chemical_formula_sum            'C30 H18 Br4 F12 N6 P2 Ru'
_chemical_formula_weight         1173.15
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-04-23 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.108(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.5937(17)
_cell_length_b                   18.9018(17)
_cell_length_c                   22.083(2)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.44
_cell_volume                     8372.0(13)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2009)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0922
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50867
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    4.353
_exptl_absorpt_correction_T_max  0.4887
_exptl_absorpt_correction_T_min  0.3419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.365(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         14260
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0928P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                10050
_reflns_number_total             14260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp404248z_si_002.cif
_cod_data_source_block           nd02_cc
_cod_original_cell_volume        8372.1(13)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               1512138