Tetra-μ~3~-hydroxido-tetrakis[tricarbonylrhenium(I)] pyridine tetrasolvate
Schutte, M.; Brink, A.; Visser, H. G.; Roodt, A.; Acta Crystallographica Section E 68 (2012) m1208–m1209; doi:10.1107/S1600536812036033

data_2236313
_publ_section_title
;
 Tetra-\m~3~-hydroxido-tetrakis[tricarbonylrhenium(I)] pyridine
 tetrasolvate
;
_journal_coeditor_code           HG5243
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1208
_journal_page_last               m1209
_journal_paper_doi               10.1107/S1600536812036033
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Re4 (OH)4 (C O)12], 4C5 H5 N'
_chemical_formula_moiety         'C12 H4 O16 Re4, 4(C5 H5 N)'
_chemical_formula_sum            'C32 H24 N4 O16 Re4'
_chemical_formula_weight         1465.39
_chemical_name_systematic
;
Tetra-\m~3~-hydroxido-tetrakis[tricarbonylrhenium(I)] pyridine tetrasolvate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 109.707(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   11.895(5)
_cell_length_b                   21.847(5)
_cell_length_c                   16.245(5)
_cell_measurement_reflns_used    9793
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.66
_cell_volume                     3974(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            68439
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    12.218
_exptl_absorpt_correction_T_max  0.271
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.107
_refine_diff_density_max         6.995
_refine_diff_density_min         -6.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9594
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0181P)^2^+118.6736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                7966
_reflns_number_total             9594
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5243.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236313
_cod_database_fobs_code          2236313