Heteroleptic N6 coordinated ruthenium(II) complexes as building blocks for the formation of discrete Ru2Ag2 complexes
Holger Willms; Matthew Cowan; Sally Brooker; Chem.Commun. 47 (2011) 1063–; doi:10.1039/c0cc03969a

data_7105856
_publ_section_title
;
 Heteroleptic N6 coordinated ruthenium(II) complexes as building blocks
 for the formation of discrete Ru2Ag2 complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              1063
_journal_paper_doi               10.1039/c0cc03969a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C29 H26 B2 F8 N8 O Ru'
_chemical_formula_weight         777.27
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.889(8)
_cell_angle_beta                 74.776(7)
_cell_angle_gamma                78.295(7)
_cell_formula_units_Z            2
_cell_length_a                   9.9592(14)
_cell_length_b                   11.1964(18)
_cell_length_c                   15.636(3)
_cell_measurement_reflns_used    9233
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.436
_cell_measurement_theta_min      2.648
_cell_volume                     1592.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa Apex II area detector'
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46188
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       black
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0271P)^2^+2.5002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                6020
_reflns_number_total             6529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03969A.TXT
_cod_data_source_block           hw099
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1592.9(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105856