The crystal structures of tetrakis(μ-<i>n</i>-butyrato-κ^2^<i>O</i>:<i>O</i>')bis[bromidorhenium(III)] and tetrakis(μ-<i>n</i>-butyrato-κ^2^<i>O</i>:<i>O</i>')bis[chloridorhenium(III)] acetonitrile disolvate
Reed, Carly R.; Brennessel, William W.; Acta Crystallographica Section E 71 (2015) 1480–1484; doi:10.1107/S2056989015020563

data_2241282
_publ_section_title
;
 The crystal structures of
 tetrakis(\m-<i>n</i>-butyrato-\k^2^<i>O</i>:<i>O</i>')bis[bromidorhenium(III)]
 and
 tetrakis(\m-<i>n</i>-butyrato-\k^2^<i>O</i>:<i>O</i>')bis[chloridorhenium(III)]
 acetonitrile disolvate
;
_journal_coeditor_code           PJ2025
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1480
_journal_page_last               1484
_journal_paper_doi               10.1107/S2056989015020563
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Re2 Br2 (C4 H7  O2)4]'
_chemical_formula_moiety         'C16 H28 Br2 O8 Re2'
_chemical_formula_sum            'C16 H28 Br2 O8 Re2'
_chemical_formula_weight         880.60
_chemical_name_common            brocr01
_chemical_name_systematic
Tetrakis(\m-<i>n</i>-butyrato-\k^2^<i>O</i>:<i>O</i>')bis[bromidorhenium(III)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.5380(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6833(5)
_cell_length_b                   12.2817(10)
_cell_length_c                   14.6134(12)
_cell_measurement_reflns_used    3849
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      38.24
_cell_measurement_theta_min      3.29
_cell_volume                     1179.27(16)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2011 (Burla <i>et al.</i>,  2012)
;
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43018
_diffrn_reflns_theta_full        37.785
_diffrn_reflns_theta_max         38.466
_diffrn_reflns_theta_min         2.182
_exptl_absorpt_coefficient_mu    13.680
_exptl_absorpt_correction_T_max  0.4403
_exptl_absorpt_correction_T_min  0.1608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2014)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.480
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.107
_refine_diff_density_min         -1.555
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         6464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+0.9723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0465
_reflns_number_gt                5503
_reflns_number_total             6464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2025sup1.cif
_cod_data_source_block           1
_cod_database_code               2241282
_shelx_estimated_absorpt_t_min   0.084
_shelx_estimated_absorpt_t_max   0.291
_shelx_hkl_checksum              63275
_shelx_res_checksum              3535
_cod_database_fobs_code 2241282