How Small Variations in Crystal Interactions Affect Macroscopic Properties
F. Albert Cotton; Santiago Herrero; Reyes Jiménez-Aparicio; Carlos A. Murillo; Francisco A. Urbanos; Dino Villagrán; Xiaoping Wang; Journal of the American Chemical Society 129 (2007) 12666–12667; doi:10.1021/ja075808z

data_4110075
_publ_section_title
;
 How Small Variations in Crystal Interactions Affect Macroscopic
 Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12666
_journal_page_last               12667
_journal_paper_doi               10.1021/ja075808z
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C46 H46 F3 N6 O7 Ru2 S'
_chemical_formula_weight         1086.09
_chemical_name_common            '[Ru2(DPhF)3(OAc)(H2O)](CF3SO3), thf'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.4260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.6714(14)
_cell_length_b                   23.5666(15)
_cell_length_c                   17.4698(11)
_cell_measurement_reflns_used    9457
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.21
_cell_volume                     9233.2(10)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            47478
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.9517
_exptl_absorpt_correction_T_min  0.7856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       plate
_exptl_crystal_F_000             4408
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.847
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1212
_refine_ls_number_reflns         17120
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+17.1334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                13378
_reflns_number_total             17120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja075808zsi20070802_061236_2.cif
_cod_data_source_block           trf100k
_cod_original_cell_volume        9233.1(10)
_cod_database_code               4110075