Reversible Pyrrole-Based Proton Storage/Release in Ruthenium(II) Complexes
Zhang, Zheng-Hao; He, Piao; Kang, Shi-Rui; Liu, Chao; Yi, Xiao-Yi; Chemical Communications  (2019) –; doi:10.1039/C9CC08288C

data_7124434
_publ_section_title
;
 Reversible Pyrrole-Based Proton Storage/Release in Ruthenium(II)
 Complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC08288C
_journal_year                    2019
_chemical_formula_sum            'C29.5 H24 Br Cl F6 N6 P Ru'
_chemical_formula_weight         823.95
_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   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-08-17 deposited with the CCDC.	2019-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                109.5330(10)
_cell_angle_beta                 101.7030(10)
_cell_angle_gamma                102.4560(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9319(3)
_cell_length_b                   12.0830(3)
_cell_length_c                   13.2689(3)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.74
_cell_volume                     1680.07(7)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22086
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.626
_diffrn_reflns_theta_min         1.706
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.846
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.114
_refine_diff_density_max         2.318
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7707
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1303P)^2^+1.5991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6418
_reflns_number_total             7707
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08288c2.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C29.50 H24 Br Cl F6 N6 P Ru'
_cod_database_code               7124434
_shelxl_version_number           2014-3
_shelx_res_checksum              7036