Syntheses and reactivity studies of solvated dirhenium acetonitrile complexes.
Bera, Jitendra K.; Schelter, Eric J.; Patra, Sanjib K.; Bacsa, John; Dunbar, Kim R.; Dalton transactions (Cambridge, England : 2003)  (2006) 4011–4019; doi:10.1039/b601463a

data_7007195
_publ_section_title
;
 Syntheses and reactivity studies of solvated dirhenium acetonitrile
 complexes.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4011
_journal_page_last               4019
_journal_paper_doi               10.1039/b601463a
_journal_year                    2006
_chemical_formula_moiety
'C20 H30 N10 Re2 4(C32 H12 F24 B) 4(C2 H2 Cl2) (C2 H3 N)'
_chemical_formula_sum            'C154 H89 B4 Cl8 F96 N11 Re2'
_chemical_formula_weight         4616.60
_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                 96.4150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2103(9)
_cell_length_b                   18.9154(9)
_cell_length_c                   51.481(3)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.704
_cell_measurement_theta_min      2.154
_cell_volume                     17621.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.1184
_diffrn_reflns_av_sigmaI/netI    0.1450
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            152223
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.649
_exptl_absorpt_correction_T_max  0.7783
_exptl_absorpt_correction_T_min  0.6463
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             9040
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.558
_refine_diff_density_min         -2.026
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2482
_refine_ls_number_reflns         42904
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0922P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1975
_reflns_number_gt                22507
_reflns_number_total             42904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601463a.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        17621.8(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7007195