Pseudo-base formation in the attempted synthesis of a conjugatively coupled bis(nitrosylruthenium) complex and spectroelectrochemistry of bipyrimidine-bridged dinuclear Ru(terpy)X precursor compounds (X = Cl, NO2)
Singh, Priti; Sieger, Monika; Fiedler, Jan; Su, Cheng-Yong; Kaim, Wolfgang; Dalton Transactions  (2008) 868–873; doi:10.1039/b716307j

data_7003472
_publ_section_title
;
 Pseudo-base formation in the attempted synthesis of a conjugatively
 coupled bis(nitrosylruthenium) complex and spectroelectrochemistry of
 bipyrimidine-bridged dinuclear Ru(terpy)X precursor compounds (X = Cl,
 NO2)
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              868
_journal_page_last               873
_journal_paper_doi               10.1039/b716307j
_journal_year                    2008
_chemical_formula_sum            'C76 H68 F60 N24 O11 P10 Ru4'
_chemical_formula_weight         3347.52
_chemical_name_common            syn-((u-bpym-(4-OH))(Ru(NO)(terpy))2)(PF6)5
_chemical_name_systematic        syn-{(u-bpym-(4-OH))[Ru(NO)(terpy)]2}(PF6)5
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.3190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9387(2)
_cell_length_b                   26.0442(6)
_cell_length_c                   19.3827(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5463.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_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  0.2026
_diffrn_reflns_av_sigmaI/netI    0.1173
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72690
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.8468
_exptl_absorpt_correction_T_min  0.7704
_exptl_absorpt_correction_type   sphere
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Sheet
_exptl_crystal_F_000             3292
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.604
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         10983
_refine_ls_number_restraints     219
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+68.4217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.2181
_reflns_number_gt                7316
_reflns_number_total             10983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716307j.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7003472