Crystal structure of <i>cis</i>-bis(μ-β-alanine-κ^2^<i>O</i>:<i>O</i>')bis[trichloridorhenium(III)](<i>Re</i>‒<i>Re</i>) sesquihydrate
Golichenko, Alexander A.; Domasevitch, Konstantin V.; Kytova, Dina E.; Shtemenko, Alexander V.; Acta Crystallographica Section E 71 (2015) 45–47; doi:10.1107/S2056989014026620

data_2240295
_publ_section_title
;
 Crystal structure of
 <i>cis</i>-bis(\m-\b-alanine-\k^2^<i>O</i>:<i>O</i>')bis[trichloridorhenium(III)](<i>Re</i>--<i>Re</i>)
 sesquihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              45
_journal_page_last               47
_journal_paper_doi               10.1107/S2056989014026620
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Re2 Cl6 (C3 H7 N O2)2], 1.5H2 O'
_chemical_formula_moiety         'C6 H14 Cl6 N2 O4 Re2, 1.5(H2 O)'
_chemical_formula_sum            'C6 H17 Cl6 N2 O5.5 Re2'
_chemical_formula_weight         790.32
_chemical_name_systematic
'<i>cis</i>-Bis(\m-\b-alanine-\k^2^<i>O</i>:<i>O</i>')bis[trichloridorhenium(III)](<i>Re</i>--<i>Re</i>) sesquihydrate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_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                 107.838(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2884(9)
_cell_length_b                   17.4526(14)
_cell_length_c                   13.2715(14)
_cell_measurement_reflns_used    11029
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.59
_cell_volume                     1827.5(3)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11029
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    14.132
_exptl_absorpt_correction_T_max  0.2665
_exptl_absorpt_correction_T_min  0.1388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.700
_refine_diff_density_min         -1.621
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.258
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+7.0300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                4235
_reflns_number_total             4413
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz5142sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C6 H17 Cl6 N2 O5.50 Re2'
_cod_database_code               2240295
_cod_database_fobs_code          2240295