Controlling the redox properties of a pyrroloquinolinequinone (PQQ) derivative in a ruthenium(ii) coordination sphere.
Mitome, Hiroumi; Ishizuka, Tomoya; Shiota, Yoshihito; Yoshizawa, Kazunari; Kojima, Takahiko; Dalton transactions (Cambridge, England : 2003) 44 (2015) 3151–3158; doi:10.1039/c4dt03358b

data_7033456
_publ_section_title
;
 Controlling the redox properties of a pyrroloquinolinequinone (PQQ)
 derivative in a ruthenium(ii) coordination sphere.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3151
_journal_page_last               3158
_journal_paper_doi               10.1039/c4dt03358b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C34 H26 F12 N6 O8 P2 Ru'
_chemical_formula_weight         1037.62
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc13mf16
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-29 deposited with the CCDC.
2014-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.429(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.114(3)
_cell_length_b                   12.8194(16)
_cell_length_c                   33.802(4)
_cell_measurement_temperature    120(2)
_cell_volume                     11622(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28301
_diffrn_reflns_theta_full        18.81
_diffrn_reflns_theta_max         18.81
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.9880
_exptl_absorpt_correction_T_min  0.8954
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.744
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1143
_refine_ls_number_reflns         9081
_refine_ls_number_restraints     301
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1009P)^2^+50.2279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.1911
_reflns_number_gt                6589
_reflns_number_total             9081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03358b2.cif
_cod_data_source_block           tome11
_cod_depositor_comments          'Adding full bibliography for 7033456.cif.'
_cod_original_cell_volume        11622(3)
_cod_database_code               7033456