A New Class of Electron-Rich Unsaturated Molecules: Ru2HnX4-n(PiPr3)4, X = Anion
Joseph N. Coalter; John C. Huffman; William E. Streib; Kenneth G. Caulton; Inorganic Chemistry 39 (2000) 3757–3764; doi:10.1021/ic991112y

data_4321281
_publ_section_title
;
 A New Class of Electron-Rich Unsaturated Molecules: Ru2HnX4-n(PiPr3)4, X
 = Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3757
_journal_page_last               3764
_journal_paper_doi               10.1021/ic991112y
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C39 H88 Cl P4 Ru2'
_chemical_formula_weight         918.615
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                100.67(2)
_cell_angle_beta                 104.436(17)
_cell_angle_gamma                106.106(17)
_cell_formula_units_Z            2
_cell_length_a                   13.659(6)
_cell_length_b                   16.671(6)
_cell_length_c                   11.757(5)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    101.
_cell_measurement_theta_max      11.25
_cell_measurement_theta_min      9.87
_cell_volume                     2396.0(18)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    MULTAN78
_diffrn_ambient_temperature      101.
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9964
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         24.9993
_diffrn_reflns_theta_min         3.07222
_diffrn_standards_decay_%        -0.5
_diffrn_standards_interval_count 400
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.8432
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             974
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.37
_refine_diff_density_min         -1.62
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.00000028(6)
_refine_ls_extinction_expression
;

Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)

;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.1969
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         4497
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.0782
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.04F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                4498
_reflns_number_total             8408
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_data_source_file            ic991112y_2.cif
_cod_data_source_block           MSC98141
_cod_original_cell_volume        2396.1(18)
_cod_original_formula_sum        'C39 H88 Cl1 P4 Ru2'
_cod_database_code               4321281