Syntheses, Structural Determination, and Electrochemistry of Ru2(Fap)4Cl and Ru2(Fap)4(NO)Cl
John L. Bear; Julien Wellhoff; Guy Royal; Eric Van Caemelbecke; Sonia Eapen; Karl M. Kadish; Inorganic Chemistry 40 (2001) 2282–2286; doi:10.1021/ic001315i

data_4319640
_publ_section_title
;
 Syntheses, Structural Determination, and Electrochemistry of Ru2(Fap)4Cl
 and Ru2(Fap)4(NO)Cl
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2282
_journal_page_last               2286
_journal_paper_doi               10.1021/ic001315i
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C44 H32 Cl F4 N9 O Ru2'
_chemical_formula_weight         1016.38
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.0468(6)
_cell_length_b                   18.8091(10)
_cell_length_c                   41.7615(23)
_cell_measurement_reflns_used    6327
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      0.98
_cell_volume                     7891.7(8)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            33790
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         0.98
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.7074
_exptl_absorpt_correction_T_min  0.5689
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin plate'
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.889
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.00006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         5638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.193
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+55.6791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                3977
_reflns_number_total             6354
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic001315i_2.cif
_cod_data_source_block           k526
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C44 H32 N9 O F4 Cl Ru2'
_cod_database_code               4319640