[{ReH2(PMePh2)2}2(μ-H)3]-: The First Member of a New Class of Anionic Polyhydride Dimers [Re2H7L4]-
Justin G. Hinman; Kamaluddin Abdur-Rashid; Alan J. Lough; Robert H. Morris; Inorganic Chemistry 40 (2001) 2480–2481; doi:10.1021/ic010041b

data_4319702
_publ_section_title
;
 [{ReH2(PMePh2)2}2(\m-H)3]-: The First Member of a New Class of Anionic
 Polyhydride Dimers [Re2H7L4]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2480
_journal_page_last               2481
_journal_paper_doi               10.1021/ic010041b
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C52 H60 P4 Re2'
_chemical_formula_weight         1181.28
_chemical_name_systematic
;
  ?
;
_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                89.1480(10)
_cell_angle_beta                 84.4360(10)
_cell_angle_gamma                87.0110(10)
_cell_formula_units_Z            2
_cell_length_a                   9.26830(10)
_cell_length_b                   13.3189(2)
_cell_length_c                   19.4136(4)
_cell_measurement_reflns_used    13768
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.59
_cell_volume                     2381.83(7)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1'
_computing_publication_material  'Bruker SHELXTL V5.1'
_computing_structure_refinement  'Bruker SHELXTL V5.1'
_computing_structure_solution    'Bruker SHELXTL V5.1'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  0.054
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30368
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    5.246
_exptl_absorpt_correction_T_max  0.3021
_exptl_absorpt_correction_T_min  0.2611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.030
_refine_diff_density_min         -1.768
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.00550(14)
_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   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         13768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+3.8486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                11837
_reflns_number_total             13768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010041b_1.cif
_cod_data_source_block           k00175
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        'C52 H8 H52 P4 Re2'
_cod_database_code               4319702