Crystal structure of tetrakis(μ-<i>n</i>-butyrato-κ^2^<i>O</i>:<i>O</i>')bis[chloridorhenium(III)](<i>Re</i>—<i>Re</i>)
Thomson, Michael P.; O'Rourke, Natasha F.; Wang, Ruiyao; Aquino, Manuel A. S.; Acta Crystallographica Section E 70 (2014) m349–m350; doi:10.1107/S1600536814020273

data_2239990
_publ_section_title
;
 Crystal structure of
 tetrakis(\m-<i>n</i>-butyrato-\k^2^<i>O</i>:<i>O</i>')bis[chloridorhenium(III)](<i>Re</i>---<i>Re</i>)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m349
_journal_page_last               m350
_journal_paper_doi               10.1107/S1600536814020273
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Re2 (C4 H7 O2)4 Cl2]'
_chemical_formula_moiety         'C16 H28 Cl2 O8 Re2'
_chemical_formula_sum            'C16 H28 Cl2 O8 Re2'
_chemical_formula_weight         791.68
_chemical_name_systematic
Tetrakis(\m-<i>n</i>-butyrato-\k^2^<i>O</i>:<i>O</i>')bis[chloridorhenium(III)](<i>Re</i>---<i>Re</i>)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.2620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.7292(4)
_cell_length_b                   12.0367(8)
_cell_length_c                   14.6737(9)
_cell_measurement_reflns_used    3188
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      3.67
_cell_volume                     1173.04(13)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4625
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    10.574
_exptl_absorpt_correction_T_max  0.5695
_exptl_absorpt_correction_T_min  0.1436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2010)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.901
_refine_diff_density_min         -1.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+0.2053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0486
_reflns_number_gt                2077
_reflns_number_total             2277
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5055sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1173.00(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239990
_cod_database_fobs_code          2239990